(3R)-3-(3,4-dimethylphenyl)butanoic acid

C12H16O2 — CID 42073243

IUPAC(3R)-3-(3,4-dimethylphenyl)butanoic acid
SMILESCc1ccc([C@H](C)CC(=O)O)cc1C
InChIInChI=1S/C12H16O2/c1-8-4-5-11(6-9(8)2)10(3)7-12(13)14/h4-6,10H,7H2,1-3H3,(H,13,14)/t10-/m1/s1
InChIKeyAQGQWHNCURARHT-SNVBAGLBSA-N
MW192.26 g/mol
LogP2.88
Rot. Bonds3

About (3R)-3-(3,4-dimethylphenyl)butanoic acid

(3R)-3-(3,4-dimethylphenyl)butanoic acid (PubChem CID 42073243) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3R)-3-(3,4-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-(3,4-dimethylphenyl)butanoic acid
PubChem CID42073243
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3R)-3-(3,4-dimethylphenyl)butanoic acid
SMILESCc1ccc([C@H](C)CC(=O)O)cc1C
InChIInChI=1S/C12H16O2/c1-8-4-5-11(6-9(8)2)10(3)7-12(13)14/h4-6,10H,7H2,1-3H3,(H,13,14)/t10-/m1/s1
InChIKeyAQGQWHNCURARHT-SNVBAGLBSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-ethoxy-3-methylphenyl)butanoic acid
CID 82286931
3-(3,4-dimethylphenyl)-3-phenylpropanoic acid
CID 166063960
5-amino-5-(3,4-dimethylphenyl)-3-methylpentanoic acid
CID 62941465
3-(3,4-dimethylphenyl)-3-(methylamino)propanoic acid
CID 65236773
3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid
CID 84691802
3-[4-chloro-3-(2-methylphenyl)phenyl]butanoic acid
CID 82543323
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid
CID 82092592
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
3-(2,4,5-trimethylphenyl)butanoic acid
CID 4206732
2-(3,4-dimethylphenyl)-3-methylbutanoic acid
CID 12604022
2-(3,4-dimethylphenyl)propan-1-amine
CID 43316823

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dimethylphenyl)butanoic acid?
The IUPAC name of (3R)-3-(3,4-dimethylphenyl)butanoic acid (CID 42073243) is (3R)-3-(3,4-dimethylphenyl)butanoic acid.
What is the SMILES notation for (3R)-3-(3,4-dimethylphenyl)butanoic acid?
The canonical SMILES for (3R)-3-(3,4-dimethylphenyl)butanoic acid is Cc1ccc([C@H](C)CC(=O)O)cc1C.
What is the InChIKey of (3R)-3-(3,4-dimethylphenyl)butanoic acid?
The InChIKey is AQGQWHNCURARHT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16O2/c1-8-4-5-11(6-9(8)2)10(3)7-12(13)14/h4-6,10H,7H2,1-3H3,(H,13,14)/t10-/m1/s1.
What are the key properties of (3R)-3-(3,4-dimethylphenyl)butanoic acid?
(3R)-3-(3,4-dimethylphenyl)butanoic acid has a molecular weight of 192.26 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dimethylphenyl)butanoic acid is sourced from PubChem (CID 42073243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).