2-(cyclopent-3-en-1-ylmethyl)benzoic acid

C13H14O2 — CID 67599835

IUPAC2-(cyclopent-3-en-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CC1CC=CC1
InChIInChI=1S/C13H14O2/c14-13(15)12-8-4-3-7-11(12)9-10-5-1-2-6-10/h1-4,7-8,10H,5-6,9H2,(H,14,15)
InChIKeyZYLCKDZVFMGSRZ-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.89
Rot. Bonds3

About 2-(cyclopent-3-en-1-ylmethyl)benzoic acid

2-(cyclopent-3-en-1-ylmethyl)benzoic acid (PubChem CID 67599835) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-(cyclopent-3-en-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(cyclopent-3-en-1-ylmethyl)benzoic acid
PubChem CID67599835
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name2-(cyclopent-3-en-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1CC1CC=CC1
InChIInChI=1S/C13H14O2/c14-13(15)12-8-4-3-7-11(12)9-10-5-1-2-6-10/h1-4,7-8,10H,5-6,9H2,(H,14,15)
InChIKeyZYLCKDZVFMGSRZ-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(thiolan-3-ylmethyl)benzoic acid
CID 105479602
2-(thiiran-2-ylmethyl)benzoic acid
CID 142661852
2-(piperidin-3-ylmethyl)benzoic acid
CID 84786861
2-[(5-hydroxy-1,3-dioxan-2-yl)methyl]benzoic acid
CID 146599542
2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid
CID 70483576
2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid
CID 129469407
2-ethylbenzoic acid;tungsten
CID 23518478
2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid
CID 43473193
4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid
CID 174778567
2-[[(4S,5R)-4-hydroxy-3-methyl-2-sulfanylidene-1,3-thiazolidin-5-yl]methyl]benzoic acid
CID 100613602
4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid
CID 174566304
2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
CID 102081252

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopent-3-en-1-ylmethyl)benzoic acid?
The IUPAC name of 2-(cyclopent-3-en-1-ylmethyl)benzoic acid (CID 67599835) is 2-(cyclopent-3-en-1-ylmethyl)benzoic acid.
What is the SMILES notation for 2-(cyclopent-3-en-1-ylmethyl)benzoic acid?
The canonical SMILES for 2-(cyclopent-3-en-1-ylmethyl)benzoic acid is O=C(O)c1ccccc1CC1CC=CC1.
What is the InChIKey of 2-(cyclopent-3-en-1-ylmethyl)benzoic acid?
The InChIKey is ZYLCKDZVFMGSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c14-13(15)12-8-4-3-7-11(12)9-10-5-1-2-6-10/h1-4,7-8,10H,5-6,9H2,(H,14,15).
What are the key properties of 2-(cyclopent-3-en-1-ylmethyl)benzoic acid?
2-(cyclopent-3-en-1-ylmethyl)benzoic acid has a molecular weight of 202.25 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopent-3-en-1-ylmethyl)benzoic acid is sourced from PubChem (CID 67599835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).