1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one

C22H41NO — CID 54086713

IUPAC1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one
SMILESCC=CCCCCCCCCCCC(=O)N1CC(C)CCCC1C
InChIInChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-18-22(24)23-19-20(2)16-15-17-21(23)3/h4-5,20-21H,6-19H2,1-3H3
InChIKeyMQZSZDOMFHUTIJ-UHFFFAOYSA-N
MW335.58 g/mol
LogP6.50
Rot. Bonds11

About 1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one

1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one (PubChem CID 54086713) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is 1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one
PubChem CID54086713
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one
SMILESCC=CCCCCCCCCCCC(=O)N1CC(C)CCCC1C
InChIInChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-18-22(24)23-19-20(2)16-15-17-21(23)3/h4-5,20-21H,6-19H2,1-3H3
InChIKeyMQZSZDOMFHUTIJ-UHFFFAOYSA-N
XLogP6.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 56.50
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 1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one?
The IUPAC name of 1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one (CID 54086713) is 1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one.
What is the SMILES notation for 1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one?
The canonical SMILES for 1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one is CC=CCCCCCCCCCCC(=O)N1CC(C)CCCC1C.
What is the InChIKey of 1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one?
The InChIKey is MQZSZDOMFHUTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-18-22(24)23-19-20(2)16-15-17-21(23)3/h4-5,20-21H,6-19H2,1-3H3.
What are the key properties of 1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one?
1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one has a molecular weight of 335.58 g/mol, XLogP of 6.50, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one is sourced from PubChem (CID 54086713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).