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

C14H14O5 — CID 21483984

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 Name2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione
PubChem CID21483984
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name2-[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
XLogP1.15
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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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).