2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione

Name: 2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₄O₅ — CID 21483984

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

IUPAC2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione

SMILESO=C1CCC(=O)C1C(=O)CCc1ccc(O)c(O)c1

InChIInChI=1S/C14H14O5/c15-9-3-1-8(7-13(9)19)2-4-10(16)14-11(17)5-6-12(14)18/h1,3,7,14-15,19H,2,4-6H2

InChIKeyZOSZZOAQBWRODH-UHFFFAOYSA-N

MW262.26 g/mol

LogP1.15

Rot. Bonds4

About 2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione

2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione (PubChem CID 21483984) has the molecular formula C₁₄H₁₄O₅ and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione.

Molecular Properties

Compound Name	2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione
PubChem CID	21483984
Molecular Formula	C₁₄H₁₄O₅
Molecular Weight	262.26 g/mol
Exact Mass	262.08
IUPAC Name	2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione
SMILES	O=C1CCC(=O)C1C(=O)CCc1ccc(O)c(O)c1
InChI	InChI=1S/C14H14O5/c15-9-3-1-8(7-13(9)19)2-4-10(16)14-11(17)5-6-12(14)18/h1,3,7,14-15,19H,2,4-6H2
InChIKey	ZOSZZOAQBWRODH-UHFFFAOYSA-N
XLogP	1.15
TPSA	91.67 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	19
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.26
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione?

The IUPAC name of 2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione (CID 21483984) is 2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione.

What is the SMILES notation for 2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione?

The canonical SMILES for 2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione is O=C1CCC(=O)C1C(=O)CCc1ccc(O)c(O)c1.

What is the InChIKey of 2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione?

The InChIKey is ZOSZZOAQBWRODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c15-9-3-1-8(7-13(9)19)2-4-10(16)14-11(17)5-6-12(14)18/h1,3,7,14-15,19H,2,4-6H2.

What are the key properties of 2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione?

2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione has a molecular weight of 262.26 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione is sourced from PubChem (CID 21483984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 21483984 — identifiers, structure, computed properties (public domain)

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