3-phenylpentanoic acid

C11H14O2 — CID 21882

IUPAC3-phenylpentanoic acid
SMILESCCC(CC(=O)O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-2-9(8-11(12)13)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,12,13)
InChIKeyNJEKDDOCPZKREE-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.65
Rot. Bonds4

About 3-phenylpentanoic acid

3-phenylpentanoic acid (PubChem CID 21882) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-phenylpentanoic acid.

Molecular Properties

Compound Name3-phenylpentanoic acid
PubChem CID21882
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-phenylpentanoic acid
SMILESCCC(CC(=O)O)c1ccccc1
InChIInChI=1S/C11H14O2/c1-2-9(8-11(12)13)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,12,13)
InChIKeyNJEKDDOCPZKREE-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpentanoic acid?
The IUPAC name of 3-phenylpentanoic acid (CID 21882) is 3-phenylpentanoic acid.
What is the SMILES notation for 3-phenylpentanoic acid?
The canonical SMILES for 3-phenylpentanoic acid is CCC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-phenylpentanoic acid?
The InChIKey is NJEKDDOCPZKREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-9(8-11(12)13)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,12,13).
What are the key properties of 3-phenylpentanoic acid?
3-phenylpentanoic acid has a molecular weight of 178.23 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpentanoic acid is sourced from PubChem (CID 21882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).