2,3-di(tetradecanoyl)cyclopent-2-en-1-one

C33H58O3 — CID 18545120

IUPAC2,3-di(tetradecanoyl)cyclopent-2-en-1-one
SMILESCCCCCCCCCCCCCC(=O)C1=C(C(=O)CCCCCCCCCCCCC)C(=O)CC1
InChIInChI=1S/C33H58O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(34)29-27-28-32(36)33(29)31(35)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyXHHZMOYCKDKQMJ-UHFFFAOYSA-N
MW502.82 g/mol
LogP10.19
Rot. Bonds26

About 2,3-di(tetradecanoyl)cyclopent-2-en-1-one

2,3-di(tetradecanoyl)cyclopent-2-en-1-one (PubChem CID 18545120) has the molecular formula C33H58O3 and a molecular weight of 502.82 g/mol. Its IUPAC name is 2,3-di(tetradecanoyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2,3-di(tetradecanoyl)cyclopent-2-en-1-one
PubChem CID18545120
Molecular FormulaC33H58O3
Molecular Weight502.82 g/mol
Exact Mass502.44
IUPAC Name2,3-di(tetradecanoyl)cyclopent-2-en-1-one
SMILESCCCCCCCCCCCCCC(=O)C1=C(C(=O)CCCCCCCCCCCCC)C(=O)CC1
InChIInChI=1S/C33H58O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(34)29-27-28-32(36)33(29)31(35)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyXHHZMOYCKDKQMJ-UHFFFAOYSA-N
XLogP10.19
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.82
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 103448100
1-docosanoylpyrrolidine-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of 2,3-di(tetradecanoyl)cyclopent-2-en-1-one?
The IUPAC name of 2,3-di(tetradecanoyl)cyclopent-2-en-1-one (CID 18545120) is 2,3-di(tetradecanoyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2,3-di(tetradecanoyl)cyclopent-2-en-1-one?
The canonical SMILES for 2,3-di(tetradecanoyl)cyclopent-2-en-1-one is CCCCCCCCCCCCCC(=O)C1=C(C(=O)CCCCCCCCCCCCC)C(=O)CC1.
What is the InChIKey of 2,3-di(tetradecanoyl)cyclopent-2-en-1-one?
The InChIKey is XHHZMOYCKDKQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(34)29-27-28-32(36)33(29)31(35)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3.
What are the key properties of 2,3-di(tetradecanoyl)cyclopent-2-en-1-one?
2,3-di(tetradecanoyl)cyclopent-2-en-1-one has a molecular weight of 502.82 g/mol, XLogP of 10.19, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(tetradecanoyl)cyclopent-2-en-1-one is sourced from PubChem (CID 18545120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).