5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid

C14H16O4 — CID 117373279

IUPAC5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
SMILESCc1ccc(C(CC(=O)O)C2CC2)cc1C(=O)O
InChIInChI=1S/C14H16O4/c1-8-2-3-10(6-11(8)14(17)18)12(7-13(15)16)9-4-5-9/h2-3,6,9,12H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyLYIGDCASLFRJEM-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.66
Rot. Bonds5

About 5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid

5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid (PubChem CID 117373279) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
PubChem CID117373279
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
SMILESCc1ccc(C(CC(=O)O)C2CC2)cc1C(=O)O
InChIInChI=1S/C14H16O4/c1-8-2-3-10(6-11(8)14(17)18)12(7-13(15)16)9-4-5-9/h2-3,6,9,12H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyLYIGDCASLFRJEM-UHFFFAOYSA-N
XLogP2.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic 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

3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid
CID 117107841
3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117453862
3-cyclopropyl-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 112512772
(1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304311
3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid
CID 82291605
3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide
CID 82079052
3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
CID 117389246
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
3-cyclopropyl-3-(6-methyl-3-pyridinyl)propanoic acid
CID 83819863
3-cyclopropyl-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)propanoic acid
CID 82124113

Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid?
The IUPAC name of 5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid (CID 117373279) is 5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid?
The canonical SMILES for 5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid is Cc1ccc(C(CC(=O)O)C2CC2)cc1C(=O)O.
What is the InChIKey of 5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid?
The InChIKey is LYIGDCASLFRJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-8-2-3-10(6-11(8)14(17)18)12(7-13(15)16)9-4-5-9/h2-3,6,9,12H,4-5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid?
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid is sourced from PubChem (CID 117373279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).