3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid

C14H16O4 — CID 117373292

IUPAC3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C2(CC(=O)O)CC2)c1C
InChIInChI=1S/C14H16O4/c1-8-5-10(13(17)18)6-11(9(8)2)14(3-4-14)7-12(15)16/h5-6H,3-4,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyGGJCRPXJUSQKAW-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.51
Rot. Bonds4

About 3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid

3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid (PubChem CID 117373292) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid
PubChem CID117373292
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C2(CC(=O)O)CC2)c1C
InChIInChI=1S/C14H16O4/c1-8-5-10(13(17)18)6-11(9(8)2)14(3-4-14)7-12(15)16/h5-6H,3-4,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyGGJCRPXJUSQKAW-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid
CID 117453870
2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117379802
2-[1-(2,3-dimethylphenyl)cyclopropyl]acetic acid
CID 84777910
2-[1-(2-chloro-3,5-dimethylphenyl)cyclopropyl]acetic acid
CID 84799380
2-[1-(2-chloro-5-hydroxy-3-methylphenyl)cyclopropyl]acetic acid
CID 84800621
2-[1-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)cyclopropyl]acetic acid
CID 117378973
2-[1-(5-bromo-2,4-dimethylphenyl)cyclopropyl]acetic acid
CID 84812580
2-[1-(4-fluoro-2,5-dimethylphenyl)cyclopropyl]acetic acid
CID 84788583
2-[1-(2,3-dimethylphenyl)cyclopentyl]acetic acid
CID 82289741
2-[1-(5-fluoro-2-methylphenyl)cyclopropyl]acetic acid
CID 84780127
2-[1-(4-chloro-2-methylphenyl)cyclopropyl]acetic acid
CID 84789847
2-[1-(7-methyl-2,3-dihydro-1H-inden-4-yl)cyclopropyl]acetic acid
CID 117332749

Frequently Asked Questions

What is the IUPAC name of 3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid (CID 117373292) is 3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C2(CC(=O)O)CC2)c1C.
What is the InChIKey of 3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid?
The InChIKey is GGJCRPXJUSQKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-8-5-10(13(17)18)6-11(9(8)2)14(3-4-14)7-12(15)16/h5-6H,3-4,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid?
3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 117373292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).