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

C26H49NO — CID 19855863

IUPAC(E)-1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one
SMILESCCCCCCC/C=C/CCCCCCCCC(=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/b11-10+
InChIKeyVTLAQGJCTKXSAM-ZHACJKMWSA-N
MW391.68 g/mol
LogP8.06
Rot. Bonds15

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

(E)-1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one (PubChem CID 19855863) has the molecular formula C26H49NO and a molecular weight of 391.68 g/mol. Its IUPAC name is (E)-1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one
PubChem CID19855863
Molecular FormulaC26H49NO
Molecular Weight391.68 g/mol
Exact Mass391.38
IUPAC Name(E)-1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one
SMILESCCCCCCC/C=C/CCCCCCCCC(=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/b11-10+
InChIKeyVTLAQGJCTKXSAM-ZHACJKMWSA-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 (E)-1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one?
The IUPAC name of (E)-1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one (CID 19855863) is (E)-1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one.
What is the SMILES notation for (E)-1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one?
The canonical SMILES for (E)-1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one is CCCCCCC/C=C/CCCCCCCCC(=O)N1CC(C)CCCC1C.
What is the InChIKey of (E)-1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one?
The InChIKey is VTLAQGJCTKXSAM-ZHACJKMWSA-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/b11-10+.
What are the key properties of (E)-1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one?
(E)-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 (E)-1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one is sourced from PubChem (CID 19855863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).