2-(1-carboxybutyl)benzoic acid

C12H14O4 — CID 51041232

IUPAC2-(1-carboxybutyl)benzoic acid
SMILESCCCC(C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C12H14O4/c1-2-5-9(11(13)14)8-6-3-4-7-10(8)12(15)16/h3-4,6-7,9H,2,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyVXFSAUSSPQHJBV-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.35
Rot. Bonds5

About 2-(1-carboxybutyl)benzoic acid

2-(1-carboxybutyl)benzoic acid (PubChem CID 51041232) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(1-carboxybutyl)benzoic acid.

Molecular Properties

Compound Name2-(1-carboxybutyl)benzoic acid
PubChem CID51041232
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-(1-carboxybutyl)benzoic acid
SMILESCCCC(C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C12H14O4/c1-2-5-9(11(13)14)8-6-3-4-7-10(8)12(15)16/h3-4,6-7,9H,2,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyVXFSAUSSPQHJBV-UHFFFAOYSA-N
XLogP2.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-phenylbutyl)benzoic acid
CID 118163861
2-(2-phenylphenyl)pentanoic acid
CID 67565626
2-(2-carboxyphenyl)butanedioic acid
CID 121217336
2-[2-(diaminomethylideneamino)phenyl]pentanoic acid
CID 174893265
2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid
CID 151443637
2-[2-(trifluoromethylsulfonyl)phenyl]pentanoic acid
CID 104571902
2-[2-(4-carboxybutyl)phenyl]pentanoic acid
CID 139936646
2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride
CID 171201264
2-(1-carboxybutylsulfanyl)benzoic acid
CID 71364453
2-[(1S)-1-acetyloxypentyl]benzoic acid
CID 71606428
2-(2-fluorophenyl)heptanoic acid
CID 79439623
2-(1-carboxyheptyl)-4-hydroxybenzoic acid
CID 139776346

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxybutyl)benzoic acid?
The IUPAC name of 2-(1-carboxybutyl)benzoic acid (CID 51041232) is 2-(1-carboxybutyl)benzoic acid.
What is the SMILES notation for 2-(1-carboxybutyl)benzoic acid?
The canonical SMILES for 2-(1-carboxybutyl)benzoic acid is CCCC(C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(1-carboxybutyl)benzoic acid?
The InChIKey is VXFSAUSSPQHJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-5-9(11(13)14)8-6-3-4-7-10(8)12(15)16/h3-4,6-7,9H,2,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(1-carboxybutyl)benzoic acid?
2-(1-carboxybutyl)benzoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxybutyl)benzoic acid is sourced from PubChem (CID 51041232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).