1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one

C16H27NO — CID 6441192

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one
SMILESCC(C)=CCC/C(C)=C/CN1CCCCCC1=O
InChIInChI=1S/C16H27NO/c1-14(2)8-7-9-15(3)11-13-17-12-6-4-5-10-16(17)18/h8,11H,4-7,9-10,12-13H2,1-3H3/b15-11+
InChIKeyIZUPQLMOLYRSQK-RVDMUPIBSA-N
MW249.40 g/mol
LogP4.08
Rot. Bonds5

About 1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one

1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one (PubChem CID 6441192) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one
PubChem CID6441192
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one
SMILESCC(C)=CCC/C(C)=C/CN1CCCCCC1=O
InChIInChI=1S/C16H27NO/c1-14(2)8-7-9-15(3)11-13-17-12-6-4-5-10-16(17)18/h8,11H,4-7,9-10,12-13H2,1-3H3/b15-11+
InChIKeyIZUPQLMOLYRSQK-RVDMUPIBSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one (CID 6441192) is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one is CC(C)=CCC/C(C)=C/CN1CCCCCC1=O.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one?
The InChIKey is IZUPQLMOLYRSQK-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H27NO/c1-14(2)8-7-9-15(3)11-13-17-12-6-4-5-10-16(17)18/h8,11H,4-7,9-10,12-13H2,1-3H3/b15-11+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one?
1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one has a molecular weight of 249.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]azepan-2-one is sourced from PubChem (CID 6441192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).