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

C26H49NO — CID 54409994

IUPAC1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one
SMILESCCCCCCCC=CCCCCCCCCC(=O)N1CC(C)CCCC1C
InChIInChI=1S/C26H49NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26(28)27-23-24(2)20-19-21-25(27)3/h10-11,24-25H,4-9,12-23H2,1-3H3
InChIKeyVTLAQGJCTKXSAM-UHFFFAOYSA-N
MW391.68 g/mol
LogP8.06
Rot. Bonds15

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

1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one (PubChem CID 54409994) has the molecular formula C26H49NO and a molecular weight of 391.68 g/mol. Its IUPAC name is 1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one
PubChem CID54409994
Molecular FormulaC26H49NO
Molecular Weight391.68 g/mol
Exact Mass391.38
IUPAC Name1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one
SMILESCCCCCCCC=CCCCCCCCCC(=O)N1CC(C)CCCC1C
InChIInChI=1S/C26H49NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26(28)27-23-24(2)20-19-21-25(27)3/h10-11,24-25H,4-9,12-23H2,1-3H3
InChIKeyVTLAQGJCTKXSAM-UHFFFAOYSA-N
XLogP8.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.68
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one?
The IUPAC name of 1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one (CID 54409994) is 1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one.
What is the SMILES notation for 1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one?
The canonical SMILES for 1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one is CCCCCCCC=CCCCCCCCCC(=O)N1CC(C)CCCC1C.
What is the InChIKey of 1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one?
The InChIKey is VTLAQGJCTKXSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26(28)27-23-24(2)20-19-21-25(27)3/h10-11,24-25H,4-9,12-23H2,1-3H3.
What are the key properties of 1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one?
1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one has a molecular weight of 391.68 g/mol, XLogP of 8.06, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one is sourced from PubChem (CID 54409994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).