4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one

C12H17NO2 — CID 142943436

IUPAC4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one
SMILESC=C(C)/C=C\C(=C/C)N1CCOCC1=O
InChIInChI=1S/C12H17NO2/c1-4-11(6-5-10(2)3)13-7-8-15-9-12(13)14/h4-6H,2,7-9H2,1,3H3/b6-5-,11-4-
InChIKeyCLMCDZYBHOUMCW-XJPIMNPLSA-N
MW207.27 g/mol
LogP1.88
Rot. Bonds3

About 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one

4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one (PubChem CID 142943436) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one.

Molecular Properties

Compound Name4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one
PubChem CID142943436
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one
SMILESC=C(C)/C=C\C(=C/C)N1CCOCC1=O
InChIInChI=1S/C12H17NO2/c1-4-11(6-5-10(2)3)13-7-8-15-9-12(13)14/h4-6H,2,7-9H2,1,3H3/b6-5-,11-4-
InChIKeyCLMCDZYBHOUMCW-XJPIMNPLSA-N
XLogP1.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one 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-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one?
The IUPAC name of 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one (CID 142943436) is 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one.
What is the SMILES notation for 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one?
The canonical SMILES for 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one is C=C(C)/C=C\C(=C/C)N1CCOCC1=O.
What is the InChIKey of 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one?
The InChIKey is CLMCDZYBHOUMCW-XJPIMNPLSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-11(6-5-10(2)3)13-7-8-15-9-12(13)14/h4-6H,2,7-9H2,1,3H3/b6-5-,11-4-.
What are the key properties of 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one?
4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one has a molecular weight of 207.27 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholin-3-one is sourced from PubChem (CID 142943436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).