N-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide

C17H29NO2 — CID 575038

IUPACN-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide
SMILESCCCCC1=C(CCCCN(C)C(C)=O)CCCC1=O
InChIInChI=1S/C17H29NO2/c1-4-5-11-16-15(10-8-12-17(16)20)9-6-7-13-18(3)14(2)19/h4-13H2,1-3H3
InChIKeyBWQWUPRWUFHKCC-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.87
Rot. Bonds8

About N-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide

N-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide (PubChem CID 575038) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is N-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide
PubChem CID575038
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC NameN-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide
SMILESCCCCC1=C(CCCCN(C)C(C)=O)CCCC1=O
InChIInChI=1S/C17H29NO2/c1-4-5-11-16-15(10-8-12-17(16)20)9-6-7-13-18(3)14(2)19/h4-13H2,1-3H3
InChIKeyBWQWUPRWUFHKCC-UHFFFAOYSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide?
The IUPAC name of N-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide (CID 575038) is N-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide.
What is the SMILES notation for N-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide?
The canonical SMILES for N-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide is CCCCC1=C(CCCCN(C)C(C)=O)CCCC1=O.
What is the InChIKey of N-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide?
The InChIKey is BWQWUPRWUFHKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-4-5-11-16-15(10-8-12-17(16)20)9-6-7-13-18(3)14(2)19/h4-13H2,1-3H3.
What are the key properties of N-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide?
N-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide has a molecular weight of 279.42 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-butyl-3-oxocyclohexen-1-yl)butyl]-N-methylacetamide is sourced from PubChem (CID 575038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).