1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one

C26H49NO — CID 54023629

IUPAC1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one
SMILESCCCCCCCC=CCCCCCCCCC(=O)C1CC(C)CNC(C)C1
InChIInChI=1S/C26H49NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)25-20-23(2)22-27-24(3)21-25/h10-11,23-25,27H,4-9,12-22H2,1-3H3
InChIKeyLAQDEMUIHSMCGZ-UHFFFAOYSA-N
MW391.68 g/mol
LogP7.62
Rot. Bonds16

About 1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one

1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one (PubChem CID 54023629) has the molecular formula C26H49NO and a molecular weight of 391.68 g/mol. Its IUPAC name is 1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one
PubChem CID54023629
Molecular FormulaC26H49NO
Molecular Weight391.68 g/mol
Exact Mass391.38
IUPAC Name1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one
SMILESCCCCCCCC=CCCCCCCCCC(=O)C1CC(C)CNC(C)C1
InChIInChI=1S/C26H49NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)25-20-23(2)22-27-24(3)21-25/h10-11,23-25,27H,4-9,12-22H2,1-3H3
InChIKeyLAQDEMUIHSMCGZ-UHFFFAOYSA-N
XLogP7.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.68
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one?
The IUPAC name of 1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one (CID 54023629) is 1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one.
What is the SMILES notation for 1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one?
The canonical SMILES for 1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one is CCCCCCCC=CCCCCCCCCC(=O)C1CC(C)CNC(C)C1.
What is the InChIKey of 1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one?
The InChIKey is LAQDEMUIHSMCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)25-20-23(2)22-27-24(3)21-25/h10-11,23-25,27H,4-9,12-22H2,1-3H3.
What are the key properties of 1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one?
1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one has a molecular weight of 391.68 g/mol, XLogP of 7.62, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylazepan-4-yl)octadec-10-en-1-one is sourced from PubChem (CID 54023629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).