(E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one

C22H41NO — CID 67914886

IUPAC(E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one
SMILESC/C=C/CCCCCCCCCCC(=O)C1CC(C)CNC(C)C1
InChIInChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(24)21-16-19(2)18-23-20(3)17-21/h4-5,19-21,23H,6-18H2,1-3H3/b5-4+
InChIKeyKIVZWZDBKNMUST-SNAWJCMRSA-N
MW335.58 g/mol
LogP6.06
Rot. Bonds12

About (E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one

(E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one (PubChem CID 67914886) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is (E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one
PubChem CID67914886
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name(E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one
SMILESC/C=C/CCCCCCCCCCC(=O)C1CC(C)CNC(C)C1
InChIInChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(24)21-16-19(2)18-23-20(3)17-21/h4-5,19-21,23H,6-18H2,1-3H3/b5-4+
InChIKeyKIVZWZDBKNMUST-SNAWJCMRSA-N
XLogP6.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 56.06
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 (E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one?
The IUPAC name of (E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one (CID 67914886) is (E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one.
What is the SMILES notation for (E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one?
The canonical SMILES for (E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one is C/C=C/CCCCCCCCCCC(=O)C1CC(C)CNC(C)C1.
What is the InChIKey of (E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one?
The InChIKey is KIVZWZDBKNMUST-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(24)21-16-19(2)18-23-20(3)17-21/h4-5,19-21,23H,6-18H2,1-3H3/b5-4+.
What are the key properties of (E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one?
(E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one has a molecular weight of 335.58 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6-dimethylazepan-4-yl)tetradec-12-en-1-one is sourced from PubChem (CID 67914886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).