3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid

Name: 3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₆O₄ — CID 82161370

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid

SMILESO=C(O)C(=O)Cc1ccc(OC2CCCC2)cc1

InChIInChI=1S/C14H16O4/c15-13(14(16)17)9-10-5-7-12(8-6-10)18-11-3-1-2-4-11/h5-8,11H,1-4,9H2,(H,16,17)

InChIKeyVOKUBGDSJKICDA-UHFFFAOYSA-N

MW248.28 g/mol

LogP2.20

Rot. Bonds5

About 3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid

3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid (PubChem CID 82161370) has the molecular formula C₁₄H₁₆O₄ and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name	3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid
PubChem CID	82161370
Molecular Formula	C₁₄H₁₆O₄
Molecular Weight	248.28 g/mol
Exact Mass	248.10
IUPAC Name	3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid
SMILES	O=C(O)C(=O)Cc1ccc(OC2CCCC2)cc1
InChI	InChI=1S/C14H16O4/c15-13(14(16)17)9-10-5-7-12(8-6-10)18-11-3-1-2-4-11/h5-8,11H,1-4,9H2,(H,16,17)
InChIKey	VOKUBGDSJKICDA-UHFFFAOYSA-N
XLogP	2.20
TPSA	63.60 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	248.28
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid?

The IUPAC name of 3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid (CID 82161370) is 3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid.

What is the SMILES notation for 3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid?

The canonical SMILES for 3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1ccc(OC2CCCC2)cc1.

What is the InChIKey of 3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid?

The InChIKey is VOKUBGDSJKICDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c15-13(14(16)17)9-10-5-7-12(8-6-10)18-11-3-1-2-4-11/h5-8,11H,1-4,9H2,(H,16,17).

What are the key properties of 3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid?

3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyclopentyloxyphenyl)-2-oxopropanoic acid is sourced from PubChem (CID 82161370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 82161370 — identifiers, structure, computed properties (public domain)

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