5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid

C16H20O4 — CID 117442429

IUPAC5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid
SMILESCc1cc(C2(C(=O)O)CCCCC2)cc(C(=O)O)c1C
InChIInChI=1S/C16H20O4/c1-10-8-12(9-13(11(10)2)14(17)18)16(15(19)20)6-4-3-5-7-16/h8-9H,3-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKVKAHVQZVGWSFH-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.29
Rot. Bonds3

About 5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid

5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid (PubChem CID 117442429) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid
PubChem CID117442429
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid
SMILESCc1cc(C2(C(=O)O)CCCCC2)cc(C(=O)O)c1C
InChIInChI=1S/C16H20O4/c1-10-8-12(9-13(11(10)2)14(17)18)16(15(19)20)6-4-3-5-7-16/h8-9H,3-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKVKAHVQZVGWSFH-UHFFFAOYSA-N
XLogP3.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4,5-trimethylphenyl)cyclopentane-1-carboxylic acid
CID 117336685
1-[3-(dimethylamino)-4,5-dimethylphenyl]cyclopentane-1-carboxylic acid
CID 117114182
1-(3,4-dihydroxy-5-methylphenyl)cyclopentane-1-carboxylic acid
CID 117344786
5-(1-carboxycyclohexyl)-3-fluoro-2-hydroxybenzoic acid
CID 117453420
1-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]cyclohexane-1-carboxylic acid
CID 117457683
1-(5-chloro-2,3-dimethylphenyl)cyclohexane-1-carboxylic acid
CID 117420844
5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid
CID 117449792
1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
CID 117453832
1-(3-bromo-4-hydroxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117458909
1-(3-bromo-5-hydroxy-4-methylphenyl)cyclopentane-1-carboxylic acid
CID 117481833
1-(3-methyl-4-propan-2-yloxycarbonylphenyl)cyclohexane-1-carboxylic acid
CID 142925520
5-(1-carboxycyclobutyl)-4-fluoro-2-methylbenzoic acid
CID 117383281

Frequently Asked Questions

What is the IUPAC name of 5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid?
The IUPAC name of 5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid (CID 117442429) is 5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid is Cc1cc(C2(C(=O)O)CCCCC2)cc(C(=O)O)c1C.
What is the InChIKey of 5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid?
The InChIKey is KVKAHVQZVGWSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-10-8-12(9-13(11(10)2)14(17)18)16(15(19)20)6-4-3-5-7-16/h8-9H,3-7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid?
5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-carboxycyclohexyl)-2,3-dimethylbenzoic acid is sourced from PubChem (CID 117442429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).