4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid

C14H16O4 — CID 174778567

IUPAC4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(CC2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C14H16O4/c15-13(16)11-6-5-10(12(8-11)14(17)18)7-9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H,15,16)(H,17,18)
InChIKeySQIAIVYPYOBGGU-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.82
Rot. Bonds4

About 4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid

4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid (PubChem CID 174778567) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid
PubChem CID174778567
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(CC2CCCC2)c(C(=O)O)c1
InChIInChI=1S/C14H16O4/c15-13(16)11-6-5-10(12(8-11)14(17)18)7-9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H,15,16)(H,17,18)
InChIKeySQIAIVYPYOBGGU-UHFFFAOYSA-N
XLogP2.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid
CID 174566304
4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid
CID 174517667
2-cyclopentylterephthalic acid
CID 174865784
2-(piperidin-3-ylmethyl)benzoic acid
CID 84786861
4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
CID 10130757
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
2-(cyclopent-3-en-1-ylmethyl)benzoic acid
CID 67599835
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
4-(cyclohexylmethoxymethyl)-3-fluorobenzoic acid
CID 63075026
3-chloro-4-(cyclopentylmethylsulfanyl)benzoic acid
CID 63514209
4-(cyclopentylmethyl)-2-methoxybenzoic acid
CID 23021577

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid (CID 174778567) is 4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(CC2CCCC2)c(C(=O)O)c1.
What is the InChIKey of 4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is SQIAIVYPYOBGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c15-13(16)11-6-5-10(12(8-11)14(17)18)7-9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H,15,16)(H,17,18).
What are the key properties of 4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid?
4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174778567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).