2-Octadec-9-enoylcyclohexane-1,3-dione

C24H40O3 — CID 54397682

IUPAC2-octadec-9-enoylcyclohexane-1,3-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C24H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(25)24-22(26)19-17-20-23(24)27/h9-10,24H,2-8,11-20H2,1H3
InChIKeyVLEFDDNUTAZBNP-UHFFFAOYSA-N
MW376.60 g/mol
LogP7.40
Rot. Bonds16

About 2-Octadec-9-enoylcyclohexane-1,3-dione

2-Octadec-9-enoylcyclohexane-1,3-dione (PubChem CID 54397682) has the molecular formula C24H40O3 and a molecular weight of 376.60 g/mol. Its IUPAC name is 2-octadec-9-enoylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-Octadec-9-enoylcyclohexane-1,3-dione
PubChem CID54397682
Molecular FormulaC24H40O3
Molecular Weight376.60 g/mol
Exact Mass376.30
IUPAC Name2-octadec-9-enoylcyclohexane-1,3-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C1C(=O)CCCC1=O
InChIInChI=1S/C24H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(25)24-22(26)19-17-20-23(24)27/h9-10,24H,2-8,11-20H2,1H3
InChIKeyVLEFDDNUTAZBNP-UHFFFAOYSA-N
XLogP7.40
TPSA51.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity448

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.60
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-Octadec-9-enoylcyclohexane-1,3-dione?
The IUPAC name of 2-Octadec-9-enoylcyclohexane-1,3-dione (CID 54397682) is 2-octadec-9-enoylcyclohexane-1,3-dione.
What is the SMILES notation for 2-Octadec-9-enoylcyclohexane-1,3-dione?
The canonical SMILES for 2-Octadec-9-enoylcyclohexane-1,3-dione is CCCCCCCCC=CCCCCCCCC(=O)C1C(=O)CCCC1=O.
What is the InChIKey of 2-Octadec-9-enoylcyclohexane-1,3-dione?
The InChIKey is VLEFDDNUTAZBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(25)24-22(26)19-17-20-23(24)27/h9-10,24H,2-8,11-20H2,1H3.
What are the key properties of 2-Octadec-9-enoylcyclohexane-1,3-dione?
2-Octadec-9-enoylcyclohexane-1,3-dione has a molecular weight of 376.60 g/mol, XLogP of 7.40, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Octadec-9-enoylcyclohexane-1,3-dione is sourced from PubChem (CID 54397682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).