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

C19H35NO — CID 54087248

IUPAC1-(2,6-dimethylazepan-4-yl)undec-10-en-1-one
SMILESC=CCCCCCCCCC(=O)C1CC(C)CNC(C)C1
InChIInChI=1S/C19H35NO/c1-4-5-6-7-8-9-10-11-12-19(21)18-13-16(2)15-20-17(3)14-18/h4,16-18,20H,1,5-15H2,2-3H3
InChIKeyMRIOOJXEFNLUBU-UHFFFAOYSA-N
MW293.49 g/mol
LogP4.89
Rot. Bonds10

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

1-(2,6-dimethylazepan-4-yl)undec-10-en-1-one (PubChem CID 54087248) has the molecular formula C19H35NO and a molecular weight of 293.49 g/mol. Its IUPAC name is 1-(2,6-dimethylazepan-4-yl)undec-10-en-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylazepan-4-yl)undec-10-en-1-one
PubChem CID54087248
Molecular FormulaC19H35NO
Molecular Weight293.49 g/mol
Exact Mass293.27
IUPAC Name1-(2,6-dimethylazepan-4-yl)undec-10-en-1-one
SMILESC=CCCCCCCCCC(=O)C1CC(C)CNC(C)C1
InChIInChI=1S/C19H35NO/c1-4-5-6-7-8-9-10-11-12-19(21)18-13-16(2)15-20-17(3)14-18/h4,16-18,20H,1,5-15H2,2-3H3
InChIKeyMRIOOJXEFNLUBU-UHFFFAOYSA-N
XLogP4.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.49
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylazepan-4-yl)undec-10-en-1-one?
The IUPAC name of 1-(2,6-dimethylazepan-4-yl)undec-10-en-1-one (CID 54087248) is 1-(2,6-dimethylazepan-4-yl)undec-10-en-1-one.
What is the SMILES notation for 1-(2,6-dimethylazepan-4-yl)undec-10-en-1-one?
The canonical SMILES for 1-(2,6-dimethylazepan-4-yl)undec-10-en-1-one is C=CCCCCCCCCC(=O)C1CC(C)CNC(C)C1.
What is the InChIKey of 1-(2,6-dimethylazepan-4-yl)undec-10-en-1-one?
The InChIKey is MRIOOJXEFNLUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO/c1-4-5-6-7-8-9-10-11-12-19(21)18-13-16(2)15-20-17(3)14-18/h4,16-18,20H,1,5-15H2,2-3H3.
What are the key properties of 1-(2,6-dimethylazepan-4-yl)undec-10-en-1-one?
1-(2,6-dimethylazepan-4-yl)undec-10-en-1-one has a molecular weight of 293.49 g/mol, XLogP of 4.89, 10 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)undec-10-en-1-one is sourced from PubChem (CID 54087248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).