3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid

C15H18O3 — CID 174629652

IUPAC3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid
SMILESC=CC1(Cc2cc(C(=O)O)ccc2O)CCCC1
InChIInChI=1S/C15H18O3/c1-2-15(7-3-4-8-15)10-12-9-11(14(17)18)5-6-13(12)16/h2,5-6,9,16H,1,3-4,7-8,10H2,(H,17,18)
InChIKeyDGSBDLFVVSRDFU-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.38
Rot. Bonds4

About 3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid

3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid (PubChem CID 174629652) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid
PubChem CID174629652
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid
SMILESC=CC1(Cc2cc(C(=O)O)ccc2O)CCCC1
InChIInChI=1S/C15H18O3/c1-2-15(7-3-4-8-15)10-12-9-11(14(17)18)5-6-13(12)16/h2,5-6,9,16H,1,3-4,7-8,10H2,(H,17,18)
InChIKeyDGSBDLFVVSRDFU-UHFFFAOYSA-N
XLogP3.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-prop-2-enylbenzoic acid;zinc
CID 67875987
4-hydroxy-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174573834
3-[[2-[(5-carboxy-2-hydroxyphenyl)methylamino]ethylamino]methyl]-4-hydroxybenzoic acid
CID 102164830
1-[3-(8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxyphenyl]ethanone
CID 63158386
3-ethyl-4-hydroxybenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 70424443
4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid
CID 131839381
3,4,5-tris(prop-2-enyl)benzoic acid
CID 69493065
4-hydroxy-3-(2-nitroethyl)benzoic acid
CID 174575556
5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid
CID 18989995
3-(diazenylmethyl)-4-hydroxybenzoic acid
CID 123518524
4-[2-(4-carboxy-2-prop-2-enylphenyl)propan-2-yl]-3-prop-2-enylbenzoic acid
CID 139984782
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid (CID 174629652) is 3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid is C=CC1(Cc2cc(C(=O)O)ccc2O)CCCC1.
What is the InChIKey of 3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid?
The InChIKey is DGSBDLFVVSRDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-2-15(7-3-4-8-15)10-12-9-11(14(17)18)5-6-13(12)16/h2,5-6,9,16H,1,3-4,7-8,10H2,(H,17,18).
What are the key properties of 3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid?
3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid has a molecular weight of 246.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethenylcyclopentyl)methyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 174629652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).