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

C24H45NO — CID 54567500

IUPAC1-(2,6-dimethylazepan-4-yl)hexadec-10-en-1-one
SMILESCCCCCC=CCCCCCCCCC(=O)C1CC(C)CNC(C)C1
InChIInChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)23-18-21(2)20-25-22(3)19-23/h8-9,21-23,25H,4-7,10-20H2,1-3H3
InChIKeyZUWPQYCJEMMVFZ-UHFFFAOYSA-N
MW363.63 g/mol
LogP6.84
Rot. Bonds14

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

1-(2,6-dimethylazepan-4-yl)hexadec-10-en-1-one (PubChem CID 54567500) has the molecular formula C24H45NO and a molecular weight of 363.63 g/mol. Its IUPAC name is 1-(2,6-dimethylazepan-4-yl)hexadec-10-en-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylazepan-4-yl)hexadec-10-en-1-one
PubChem CID54567500
Molecular FormulaC24H45NO
Molecular Weight363.63 g/mol
Exact Mass363.35
IUPAC Name1-(2,6-dimethylazepan-4-yl)hexadec-10-en-1-one
SMILESCCCCCC=CCCCCCCCCC(=O)C1CC(C)CNC(C)C1
InChIInChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)23-18-21(2)20-25-22(3)19-23/h8-9,21-23,25H,4-7,10-20H2,1-3H3
InChIKeyZUWPQYCJEMMVFZ-UHFFFAOYSA-N
XLogP6.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.63
LogP ≤ 56.84
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'}

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Related Compounds

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CID 59409623
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CID 66619017
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CID 67914861
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CID 67914862

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylazepan-4-yl)hexadec-10-en-1-one?
The IUPAC name of 1-(2,6-dimethylazepan-4-yl)hexadec-10-en-1-one (CID 54567500) is 1-(2,6-dimethylazepan-4-yl)hexadec-10-en-1-one.
What is the SMILES notation for 1-(2,6-dimethylazepan-4-yl)hexadec-10-en-1-one?
The canonical SMILES for 1-(2,6-dimethylazepan-4-yl)hexadec-10-en-1-one is CCCCCC=CCCCCCCCCC(=O)C1CC(C)CNC(C)C1.
What is the InChIKey of 1-(2,6-dimethylazepan-4-yl)hexadec-10-en-1-one?
The InChIKey is ZUWPQYCJEMMVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)23-18-21(2)20-25-22(3)19-23/h8-9,21-23,25H,4-7,10-20H2,1-3H3.
What are the key properties of 1-(2,6-dimethylazepan-4-yl)hexadec-10-en-1-one?
1-(2,6-dimethylazepan-4-yl)hexadec-10-en-1-one has a molecular weight of 363.63 g/mol, XLogP of 6.84, 14 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)hexadec-10-en-1-one is sourced from PubChem (CID 54567500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).