4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide

C12H17NO2 — CID 168995900

IUPAC4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide
SMILESO=CCNC(=O)CCCC1=CCCC=C1
InChIInChI=1S/C12H17NO2/c14-10-9-13-12(15)8-4-7-11-5-2-1-3-6-11/h2,5-6,10H,1,3-4,7-9H2,(H,13,15)
InChIKeyGUNGSRCZHBFZSY-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.75
Rot. Bonds6

About 4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide

4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide (PubChem CID 168995900) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide
PubChem CID168995900
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide
SMILESO=CCNC(=O)CCCC1=CCCC=C1
InChIInChI=1S/C12H17NO2/c14-10-9-13-12(15)8-4-7-11-5-2-1-3-6-11/h2,5-6,10H,1,3-4,7-9H2,(H,13,15)
InChIKeyGUNGSRCZHBFZSY-UHFFFAOYSA-N
XLogP1.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide 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 4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide (CID 168995900) is 4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide is O=CCNC(=O)CCCC1=CCCC=C1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide?
The InChIKey is GUNGSRCZHBFZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c14-10-9-13-12(15)8-4-7-11-5-2-1-3-6-11/h2,5-6,10H,1,3-4,7-9H2,(H,13,15).
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide?
4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide has a molecular weight of 207.27 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide is sourced from PubChem (CID 168995900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).