1-dodecyl-3,6-dihydro-2H-azepin-7-one

C18H33NO — CID 14182697

IUPAC1-dodecyl-3,6-dihydro-2H-azepin-7-one
SMILESCCCCCCCCCCCCN1CCC=CCC1=O
InChIInChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h11-12H,2-10,13-17H2,1H3
InChIKeyAEWXSNWVYVTDLI-UHFFFAOYSA-N
MW279.47 g/mol
LogP5.09
Rot. Bonds11

About 1-dodecyl-3,6-dihydro-2H-azepin-7-one

1-dodecyl-3,6-dihydro-2H-azepin-7-one (PubChem CID 14182697) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-dodecyl-3,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1-dodecyl-3,6-dihydro-2H-azepin-7-one
PubChem CID14182697
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name1-dodecyl-3,6-dihydro-2H-azepin-7-one
SMILESCCCCCCCCCCCCN1CCC=CCC1=O
InChIInChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h11-12H,2-10,13-17H2,1H3
InChIKeyAEWXSNWVYVTDLI-UHFFFAOYSA-N
XLogP5.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.47
LogP ≤ 55.09
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-dodecyl-3,6-dihydro-2H-azepin-7-one?
The IUPAC name of 1-dodecyl-3,6-dihydro-2H-azepin-7-one (CID 14182697) is 1-dodecyl-3,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1-dodecyl-3,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 1-dodecyl-3,6-dihydro-2H-azepin-7-one is CCCCCCCCCCCCN1CCC=CCC1=O.
What is the InChIKey of 1-dodecyl-3,6-dihydro-2H-azepin-7-one?
The InChIKey is AEWXSNWVYVTDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h11-12H,2-10,13-17H2,1H3.
What are the key properties of 1-dodecyl-3,6-dihydro-2H-azepin-7-one?
1-dodecyl-3,6-dihydro-2H-azepin-7-one has a molecular weight of 279.47 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 14182697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).