3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one

C16H18O4 — CID 135038864

IUPAC3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(=O)/C=C/C(C)=C/C(C)=C/C)=C1OC
InChIInChI=1S/C16H18O4/c1-6-10(2)9-11(3)7-8-13(17)14-15(19-5)12(4)20-16(14)18/h6-9H,4H2,1-3,5H3/b8-7+,10-6+,11-9+
InChIKeyJNELTDAEJRYRNH-AIQQMXLGSA-N
MW274.32 g/mol
LogP3.00
Rot. Bonds5

About 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one

3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one (PubChem CID 135038864) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one
PubChem CID135038864
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(=O)/C=C/C(C)=C/C(C)=C/C)=C1OC
InChIInChI=1S/C16H18O4/c1-6-10(2)9-11(3)7-8-13(17)14-15(19-5)12(4)20-16(14)18/h6-9H,4H2,1-3,5H3/b8-7+,10-6+,11-9+
InChIKeyJNELTDAEJRYRNH-AIQQMXLGSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one with MolForge

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

Launch Full Analysis

Related Compounds

Pyrenocine A
CID 6312351
5-But-2-enoyl-4-methoxy-6-methylpyran-2-one
CID 131296
ethyl (2Z)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate
CID 11243235
3-Acetyl-4-methoxy-6-methyl-2H-pyran-2-one
CID 12403239
3-Acetyl-8-methoxy-2H-cyclohepta[b]furan-2-one
CID 14972959
3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-hydroxy-5-methylidenefuran-2-one
CID 102228051
(5S)-3-acetyl-5-[(1E,3E)-hexa-1,3-dienyl]-4-methoxy-5-methylfuran-2-one
CID 102352154
2,3-Diethyl-7-carbomethoxy-2,4,6-heptatrieno-4-lactone
CID 129668238
4-methoxy-5-methylidene-3-[(2E,4E,6E,8E)-2,6,8-trimethyldeca-2,4,6,8-tetraenoyl]furan-2-one
CID 135011367
4-ethoxy-5-methylidene-3-[(2E,4E,6E,8E)-2,6,8-trimethyldeca-2,4,6,8-tetraenoyl]furan-2-one
CID 135011369
3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one
CID 135011993
3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one
CID 135038792

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one?
The IUPAC name of 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one (CID 135038864) is 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one.
What is the SMILES notation for 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one?
The canonical SMILES for 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one is C=C1OC(=O)C(C(=O)/C=C/C(C)=C/C(C)=C/C)=C1OC.
What is the InChIKey of 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one?
The InChIKey is JNELTDAEJRYRNH-AIQQMXLGSA-N. The full InChI is InChI=1S/C16H18O4/c1-6-10(2)9-11(3)7-8-13(17)14-15(19-5)12(4)20-16(14)18/h6-9H,4H2,1-3,5H3/b8-7+,10-6+,11-9+.
What are the key properties of 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one?
3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one has a molecular weight of 274.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-methoxy-5-methylidenefuran-2-one is sourced from PubChem (CID 135038864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).