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

C24H45NO — CID 19855876

IUPAC(E)-1-(2,6-dimethylazepan-1-yl)hexadec-10-en-1-one
SMILESCCCCC/C=C/CCCCCCCCC(=O)N1CC(C)CCCC1C
InChIInChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(26)25-21-22(2)18-17-19-23(25)3/h8-9,22-23H,4-7,10-21H2,1-3H3/b9-8+
InChIKeyLFKAAGIISARMOT-CMDGGOBGSA-N
MW363.63 g/mol
LogP7.28
Rot. Bonds13

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

(E)-1-(2,6-dimethylazepan-1-yl)hexadec-10-en-1-one (PubChem CID 19855876) has the molecular formula C24H45NO and a molecular weight of 363.63 g/mol. Its IUPAC name is (E)-1-(2,6-dimethylazepan-1-yl)hexadec-10-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-dimethylazepan-1-yl)hexadec-10-en-1-one
PubChem CID19855876
Molecular FormulaC24H45NO
Molecular Weight363.63 g/mol
Exact Mass363.35
IUPAC Name(E)-1-(2,6-dimethylazepan-1-yl)hexadec-10-en-1-one
SMILESCCCCC/C=C/CCCCCCCCC(=O)N1CC(C)CCCC1C
InChIInChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(26)25-21-22(2)18-17-19-23(25)3/h8-9,22-23H,4-7,10-21H2,1-3H3/b9-8+
InChIKeyLFKAAGIISARMOT-CMDGGOBGSA-N
XLogP7.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.63
LogP ≤ 57.28
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 (E)-1-(2,6-dimethylazepan-1-yl)hexadec-10-en-1-one?
The IUPAC name of (E)-1-(2,6-dimethylazepan-1-yl)hexadec-10-en-1-one (CID 19855876) is (E)-1-(2,6-dimethylazepan-1-yl)hexadec-10-en-1-one.
What is the SMILES notation for (E)-1-(2,6-dimethylazepan-1-yl)hexadec-10-en-1-one?
The canonical SMILES for (E)-1-(2,6-dimethylazepan-1-yl)hexadec-10-en-1-one is CCCCC/C=C/CCCCCCCCC(=O)N1CC(C)CCCC1C.
What is the InChIKey of (E)-1-(2,6-dimethylazepan-1-yl)hexadec-10-en-1-one?
The InChIKey is LFKAAGIISARMOT-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(26)25-21-22(2)18-17-19-23(25)3/h8-9,22-23H,4-7,10-21H2,1-3H3/b9-8+.
What are the key properties of (E)-1-(2,6-dimethylazepan-1-yl)hexadec-10-en-1-one?
(E)-1-(2,6-dimethylazepan-1-yl)hexadec-10-en-1-one has a molecular weight of 363.63 g/mol, XLogP of 7.28, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-dimethylazepan-1-yl)hexadec-10-en-1-one is sourced from PubChem (CID 19855876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).