(E)-1-(2,6-dimethylazepan-1-yl)tridec-11-en-1-one

C21H39NO — CID 19842165

IUPAC(E)-1-(2,6-dimethylazepan-1-yl)tridec-11-en-1-one
SMILESC/C=C/CCCCCCCCCC(=O)N1CC(C)CCCC1C
InChIInChI=1S/C21H39NO/c1-4-5-6-7-8-9-10-11-12-13-17-21(23)22-18-19(2)15-14-16-20(22)3/h4-5,19-20H,6-18H2,1-3H3/b5-4+
InChIKeyKGNBMWLSUQRPSU-SNAWJCMRSA-N
MW321.55 g/mol
LogP6.11
Rot. Bonds10

About (E)-1-(2,6-dimethylazepan-1-yl)tridec-11-en-1-one

(E)-1-(2,6-dimethylazepan-1-yl)tridec-11-en-1-one (PubChem CID 19842165) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is (E)-1-(2,6-dimethylazepan-1-yl)tridec-11-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-dimethylazepan-1-yl)tridec-11-en-1-one
PubChem CID19842165
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name(E)-1-(2,6-dimethylazepan-1-yl)tridec-11-en-1-one
SMILESC/C=C/CCCCCCCCCC(=O)N1CC(C)CCCC1C
InChIInChI=1S/C21H39NO/c1-4-5-6-7-8-9-10-11-12-13-17-21(23)22-18-19(2)15-14-16-20(22)3/h4-5,19-20H,6-18H2,1-3H3/b5-4+
InChIKeyKGNBMWLSUQRPSU-SNAWJCMRSA-N
XLogP6.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 56.11
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)tridec-11-en-1-one?
The IUPAC name of (E)-1-(2,6-dimethylazepan-1-yl)tridec-11-en-1-one (CID 19842165) is (E)-1-(2,6-dimethylazepan-1-yl)tridec-11-en-1-one.
What is the SMILES notation for (E)-1-(2,6-dimethylazepan-1-yl)tridec-11-en-1-one?
The canonical SMILES for (E)-1-(2,6-dimethylazepan-1-yl)tridec-11-en-1-one is C/C=C/CCCCCCCCCC(=O)N1CC(C)CCCC1C.
What is the InChIKey of (E)-1-(2,6-dimethylazepan-1-yl)tridec-11-en-1-one?
The InChIKey is KGNBMWLSUQRPSU-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H39NO/c1-4-5-6-7-8-9-10-11-12-13-17-21(23)22-18-19(2)15-14-16-20(22)3/h4-5,19-20H,6-18H2,1-3H3/b5-4+.
What are the key properties of (E)-1-(2,6-dimethylazepan-1-yl)tridec-11-en-1-one?
(E)-1-(2,6-dimethylazepan-1-yl)tridec-11-en-1-one has a molecular weight of 321.55 g/mol, XLogP of 6.11, 10 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)tridec-11-en-1-one is sourced from PubChem (CID 19842165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).