1-dodecanoylazepan-2-one

C18H33NO2 — CID 21713

IUPAC1-dodecanoylazepan-2-one
SMILESCCCCCCCCCCCC(=O)N1CCCCCC1=O
InChIInChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-11-14-17(20)19-16-13-10-12-15-18(19)21/h2-16H2,1H3
InChIKeyJUPACDULOVPQPZ-UHFFFAOYSA-N
MW295.47 g/mol
LogP4.84
Rot. Bonds10

About 1-dodecanoylazepan-2-one

1-dodecanoylazepan-2-one (PubChem CID 21713) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-dodecanoylazepan-2-one.

Molecular Properties

Compound Name1-dodecanoylazepan-2-one
PubChem CID21713
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name1-dodecanoylazepan-2-one
SMILESCCCCCCCCCCCC(=O)N1CCCCCC1=O
InChIInChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-11-14-17(20)19-16-13-10-12-15-18(19)21/h2-16H2,1H3
InChIKeyJUPACDULOVPQPZ-UHFFFAOYSA-N
XLogP4.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Laurocapram
CID 42981
N,N-Diethyldodecanamide
CID 18783
N-Acetylcaprolactam
CID 15904
Diethyl caprylamide
CID 70456
N,N-Dibutyldodecanamide
CID 219313
N,N-Diethyldecanamide
CID 304087
1-Octylazepin-2-one
CID 2754067
1-(4,4-Dimethyl-1,4-diazepan-4-ium-1-yl)tetradecan-1-one iodide
CID 68601035
1-(4,4-Dimethyl-1,4-diazepan-4-ium-1-yl)octadecan-1-one iodide
CID 68601357
1-(4,4-Dimethyl-1,4-diazepan-4-ium-1-yl)hexadecan-1-one iodide
CID 68603517
N,N-diethylnonanamide
CID 303119
N,N-dibutyldecanamide
CID 304086

Frequently Asked Questions

What is the IUPAC name of 1-dodecanoylazepan-2-one?
The IUPAC name of 1-dodecanoylazepan-2-one (CID 21713) is 1-dodecanoylazepan-2-one.
What is the SMILES notation for 1-dodecanoylazepan-2-one?
The canonical SMILES for 1-dodecanoylazepan-2-one is CCCCCCCCCCCC(=O)N1CCCCCC1=O.
What is the InChIKey of 1-dodecanoylazepan-2-one?
The InChIKey is JUPACDULOVPQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-11-14-17(20)19-16-13-10-12-15-18(19)21/h2-16H2,1H3.
What are the key properties of 1-dodecanoylazepan-2-one?
1-dodecanoylazepan-2-one has a molecular weight of 295.47 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecanoylazepan-2-one is sourced from PubChem (CID 21713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).