1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one

C19H35NO — CID 19881565

IUPAC1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one
SMILESCCCCCCCCCCCCN1CCCC=C(C)C1=O
InChIInChI=1S/C19H35NO/c1-3-4-5-6-7-8-9-10-11-13-16-20-17-14-12-15-18(2)19(20)21/h15H,3-14,16-17H2,1-2H3
InChIKeyMNHYDSINHQGJDJ-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.48
Rot. Bonds11

About 1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one

1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one (PubChem CID 19881565) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is 1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one
PubChem CID19881565
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one
SMILESCCCCCCCCCCCCN1CCCC=C(C)C1=O
InChIInChI=1S/C19H35NO/c1-3-4-5-6-7-8-9-10-11-13-16-20-17-14-12-15-18(2)19(20)21/h15H,3-14,16-17H2,1-2H3
InChIKeyMNHYDSINHQGJDJ-UHFFFAOYSA-N
XLogP5.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one?
The IUPAC name of 1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one (CID 19881565) is 1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one?
The canonical SMILES for 1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one is CCCCCCCCCCCCN1CCCC=C(C)C1=O.
What is the InChIKey of 1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one?
The InChIKey is MNHYDSINHQGJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO/c1-3-4-5-6-7-8-9-10-11-13-16-20-17-14-12-15-18(2)19(20)21/h15H,3-14,16-17H2,1-2H3.
What are the key properties of 1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one?
1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one has a molecular weight of 293.50 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-6-methyl-3,4-dihydro-2H-azepin-7-one is sourced from PubChem (CID 19881565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).