3-[(2R)-3-methylbutan-2-yl]benzoic acid

C12H16O2 — CID 167265147

IUPAC3-[(2R)-3-methylbutan-2-yl]benzoic acid
SMILESCC(C)[C@@H](C)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O2/c1-8(2)9(3)10-5-4-6-11(7-10)12(13)14/h4-9H,1-3H3,(H,13,14)/t9-/m1/s1
InChIKeyFVCPNUCIWVYYEM-SECBINFHSA-N
MW192.26 g/mol
LogP3.14
Rot. Bonds3

About 3-[(2R)-3-methylbutan-2-yl]benzoic acid

3-[(2R)-3-methylbutan-2-yl]benzoic acid (PubChem CID 167265147) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-[(2R)-3-methylbutan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2R)-3-methylbutan-2-yl]benzoic acid
PubChem CID167265147
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-[(2R)-3-methylbutan-2-yl]benzoic acid
SMILESCC(C)[C@@H](C)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H16O2/c1-8(2)9(3)10-5-4-6-11(7-10)12(13)14/h4-9H,1-3H3,(H,13,14)/t9-/m1/s1
InChIKeyFVCPNUCIWVYYEM-SECBINFHSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[(2R)-3-methylbutan-2-yl]benzoic 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-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid
CID 130673379
3-(1-aminopropan-2-yl)benzoic acid
CID 55255769
3-[1-(3-tert-butylphenyl)ethyl]benzoic acid
CID 175005930
2-[3-(3-methylbutan-2-yl)phenyl]acetic acid
CID 115024785
3-(1,5-dihydroxyhexyl)benzoic acid
CID 175571650
3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid
CID 115034640
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
CID 170914123
3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
CID 171877534
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-methylbutan-2-yl]benzoic acid?
The IUPAC name of 3-[(2R)-3-methylbutan-2-yl]benzoic acid (CID 167265147) is 3-[(2R)-3-methylbutan-2-yl]benzoic acid.
What is the SMILES notation for 3-[(2R)-3-methylbutan-2-yl]benzoic acid?
The canonical SMILES for 3-[(2R)-3-methylbutan-2-yl]benzoic acid is CC(C)[C@@H](C)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2R)-3-methylbutan-2-yl]benzoic acid?
The InChIKey is FVCPNUCIWVYYEM-SECBINFHSA-N. The full InChI is InChI=1S/C12H16O2/c1-8(2)9(3)10-5-4-6-11(7-10)12(13)14/h4-9H,1-3H3,(H,13,14)/t9-/m1/s1.
What are the key properties of 3-[(2R)-3-methylbutan-2-yl]benzoic acid?
3-[(2R)-3-methylbutan-2-yl]benzoic acid has a molecular weight of 192.26 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-methylbutan-2-yl]benzoic acid is sourced from PubChem (CID 167265147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).