2-methyl-3-phenylbutanoic acid

C11H14O2 — CID 29759

IUPAC2-methyl-3-phenylbutanoic acid
SMILESCC(C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C11H14O2/c1-8(9(2)11(12)13)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,12,13)
InChIKeyNRYIIIVJCVRSSH-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.51
Rot. Bonds3

About 2-methyl-3-phenylbutanoic acid

2-methyl-3-phenylbutanoic acid (PubChem CID 29759) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-methyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name2-methyl-3-phenylbutanoic acid
PubChem CID29759
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-methyl-3-phenylbutanoic acid
SMILESCC(C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C11H14O2/c1-8(9(2)11(12)13)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,12,13)
InChIKeyNRYIIIVJCVRSSH-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
(3R)-2-methyl-3-phenylbutanamide
CID 140836270
3-(3-bromophenyl)-2-methylbutanoic acid
CID 130820149
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
2-methyl-3-phenyl-N-propan-2-ylbutanamide
CID 134975619
2-acetyl-3-phenylbutanoic acid
CID 12561389
5-methyl-4-oxo-6-phenylheptanoic acid
CID 91535894
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
2-methyl-3-(4-propylphenyl)butanoic acid
CID 79730190
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
2-phenylpropanoic acid;hydrate
CID 139796091

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylbutanoic acid?
The IUPAC name of 2-methyl-3-phenylbutanoic acid (CID 29759) is 2-methyl-3-phenylbutanoic acid.
What is the SMILES notation for 2-methyl-3-phenylbutanoic acid?
The canonical SMILES for 2-methyl-3-phenylbutanoic acid is CC(C(=O)O)C(C)c1ccccc1.
What is the InChIKey of 2-methyl-3-phenylbutanoic acid?
The InChIKey is NRYIIIVJCVRSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-8(9(2)11(12)13)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,12,13).
What are the key properties of 2-methyl-3-phenylbutanoic acid?
2-methyl-3-phenylbutanoic acid has a molecular weight of 178.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylbutanoic acid is sourced from PubChem (CID 29759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).