2-methyl-4-phenylbutanoic acid

C11H14O2 — CID 16046

IUPAC2-methyl-4-phenylbutanoic acid
SMILESCC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C11H14O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)
InChIKeyOCKZHEXBLOOGOC-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.34
Rot. Bonds4

About 2-methyl-4-phenylbutanoic acid

2-methyl-4-phenylbutanoic acid (PubChem CID 16046) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-methyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-phenylbutanoic acid
PubChem CID16046
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-methyl-4-phenylbutanoic acid
SMILESCC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C11H14O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)
InChIKeyOCKZHEXBLOOGOC-UHFFFAOYSA-N
XLogP2.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenylbutanoic acid?
The IUPAC name of 2-methyl-4-phenylbutanoic acid (CID 16046) is 2-methyl-4-phenylbutanoic acid.
What is the SMILES notation for 2-methyl-4-phenylbutanoic acid?
The canonical SMILES for 2-methyl-4-phenylbutanoic acid is CC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-4-phenylbutanoic acid?
The InChIKey is OCKZHEXBLOOGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-9(11(12)13)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13).
What are the key properties of 2-methyl-4-phenylbutanoic acid?
2-methyl-4-phenylbutanoic acid has a molecular weight of 178.23 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenylbutanoic acid is sourced from PubChem (CID 16046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).