Pent-1-en-3-ol

  • GreenMolBD CID : 10
  • Molecular Formula : C5H10O
  • Molecular Weight : 86.134
  • Exact Molecular Mass : 86.0732
  • IUPAC Name : pent-1-en-3-ol
  • InChI : InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3
  • InChI Key : VHVMXWZXFBOANQ-UHFFFAOYSA-N
  • Canonical SMILES : CCC(C=C)O
  • Isomeric SMILES : CCC(C=C)O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

1.2. Taxonomy Tree

1.3. Alternative Parent

Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Secondary alcohol; Hydrocarbon derivative; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
0.9433 20.23 1 1 6 2 0 0 2.64948 138.662 123.39 0.621177

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-51.728665 1.52 -4.786 -10.42399 0.85149 5.638

4. Compound Reactivity

DLP nRFG nLMR
8 0 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Toxic 0.900966 54603.1 0.0245184 Mild Weak Severe Degradable 0.0296713 208.118

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
1-PENTEN-3-OL
pent-1-en-3-ol
616-25-1
Ethyl vinyl carbinol
Vinyl ethyl carbinol
1-Pentene-3-ol
1-Ethylallyl alcohol
alpha-Ethylallyl alcohol
Penten-3-ol
1-penten-3-ol (E)
CHEBI:89944
VHVMXWZXFBOANQ-UHFFFAOYSA-N
MFCD00004573
1-Penten-3-ol, (R)-
FEMA No. 3584
Ethylvinylcarbinol
EINECS 210-472-1
NSC 65446
ACMC-209mus
ACMC-20lx9w
AI3-28606
AC1Q2SKW
.alpha.-Ethylallyl alcohol
AC1L1YO0
1-Penten-3-ol, 99%
KSC129A6J
CHEMBL2269086
CTK0C9064
FEMA 3584
KS-00000UDS
VHVMXWZXFBOANQ-UHFFFAOYSA-
MolPort-001-792-065
93222-01-6
NSC65446
1-Penten-3-ol, analytical standard
1-Penten-3-ol, >=98%, FG
ANW-33890
NSC-65446
AKOS009156940
NE10333
RTC-020256
AK164471
AN-21654
OR035177
OR339591
SC-93539
DB-003203
TC-020256
TL8003909
FT-0608203
P1043
1-PENTEN-3-OL, (ETHYL VINYL CARBINOL)
I14-1141
W-105120
InChI=1/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3
113630-30-1
67928-92-1

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Pent-1-en-3-ol
Abelmoschus esculentus (L.) Moench Pod 3
Mangifera indica Fruit Pulp 6
Tamarindus indica Fruit 9
Viola odorata Leaf 5

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
349170616Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0688762Source Record URL
329747380Sigma-AldrichSource URLSource Detail01984_SIALSource Record URL
24898956Sigma-AldrichSource URLSource DetailP8602_ALDRICHSource Record URL
24901796Sigma-AldrichSource URLSource DetailW358401_ALDRICHSource Record URL
318627479Chem-Space.com DatabaseSource URLSource DetailCSC000766422Source Record URL
223676291AN PharmaTechSource URLSource DetailAN-21654Source Record URL
85175807ISpharmSource URLSource DetailI14-1141Source Record URL
87575155TCI (Tokyo Chemical Industry)Source URLSource DetailP1043Source Record URL
3566222201717 CheMall CorporationSource URLSource DetailBG01496067Source Record URL
3587858391717 CheMall CorporationSource URLSource DetailBG03537304Source Record URL
3602993701717 CheMall CorporationSource URLSource DetailBG07140658Source Record URL
316605049ParchemSource URLSource Detail7101Source Record URL
164793361Finetech Industry LimitedSource URLSource DetailFT-0608203Source Record URL
160801391AnwardSource URLSource DetailANW-33890Source Record URL
253653462labseekerSource URLSource DetailSC-93539Source Record URL
145468203AKos Consulting & SolutionsSource URLSource DetailAKOS009156940Source Record URL
56370499MP BiomedicalsSource URLSource Detail217299Source Record URL
310278632Glentham Life Sciences Ltd.Source URLSource DetailGL1473Source Record URL
204421457TractusSource URLSource DetailRTC-020256Source Record URL
99214401TractusSource URLSource DetailTC-020256Source Record URL
321937301AcadechemSource URLSource DetailACDS-068473Source Record URL
318514813CambridgeChemSource URLSource DetailT70532Source Record URL
252297966AHH Chemical co.,ltdSource URLSource DetailMB-15827Source Record URL
57327332NovoSeekSource URLSource Detail12020Source Record URL
126675819ChemMolSource URLSource Detail49414468Source Record URL
250226042Founder PharmaSource URLSource DetailFD42740Source Record URL
252080095Bide Pharmatech Ltd.Source URLSource DetailBD60039Source Record URL
346440670King ScientificSource URLSource DetailKS-00000UDSSource Record URL
163801966King ScientificSource URLSource DetailKSC129A6JSource Record URL
318467629Angene ChemicalSource URLSource DetailAGN-PC-0WA4RTSource Record URL
201501145Debye Scientific Co., LtdSource URLSource DetailDB-003203Source Record URL
346706779LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00223461Source Record URL
162096054Chembase.cnSource URLSource Detail110979Source Record URL
49833791Hangzhou Trylead Chemical TechnologySource URLSource DetailTL8003909Source Record URL
342427844Wubei-BiochemSource URLSource DetailWB016338SUSource Record URL
88835049MolPortSource URLSource DetailMolPort-001-792-065Source Record URL
354289690Chemenu Inc.Source URLSource DetailCM116224Source Record URL
162294774AchemicaSource URLSource DetailACMC-209musSource Record URL
162344413AchemicaSource URLSource DetailACMC-20lx9wSource Record URL
312634152BiocoreSource URLSource DetailBIE017699Source Record URL
104327789ABI ChemSource URLSource DetailAC1L1YO0Source Record URL
117422836ABI ChemSource URLSource DetailAC1Q2SKWSource Record URL
225182059Aurum Pharmatech LLCSource URLSource DetailNE10333Source Record URL
3134172ChemExper Chemical DirectorySource URLSource DetailsGQ@@druL@@Source Record URL
255378915BiosynthSource URLSource DetailW-105120Source Record URL
252407265MolepediaSource URLSource DetailM90016219PSource Record URL
316400433abcr GmbHSource URLSource DetailAB125000Source Record URL
319454497eNovation ChemicalsSource URLSource DetailD388596Source Record URL
341105588Boc SciencesSource URLSource Detail616-25-1Source Record URL
162433319ChemTikSource URLSource DetailCTK0C9064Source Record URL