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

C17H20O4 — CID 135011993

IUPAC3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(=O)/C=C/C(C)=C/C(C)=C/C)=C1OCC
InChIInChI=1S/C17H20O4/c1-6-11(3)10-12(4)8-9-14(18)15-16(20-7-2)13(5)21-17(15)19/h6,8-10H,5,7H2,1-4H3/b9-8+,11-6+,12-10+
InChIKeyQMWGNMSHVNBFER-GOZCNEPISA-N
MW288.34 g/mol
LogP3.39
Rot. Bonds6

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

3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one (PubChem CID 135011993) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one
PubChem CID135011993
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(=O)/C=C/C(C)=C/C(C)=C/C)=C1OCC
InChIInChI=1S/C17H20O4/c1-6-11(3)10-12(4)8-9-14(18)15-16(20-7-2)13(5)21-17(15)19/h6,8-10H,5,7H2,1-4H3/b9-8+,11-6+,12-10+
InChIKeyQMWGNMSHVNBFER-GOZCNEPISA-N
XLogP3.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.39
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-ethoxy-5-methylidenefuran-2-one with MolForge

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Related Compounds

Pyrenocine A
CID 6312351
Diethyl 7-oxo-1,3,5-cycloheptatriene-1,3-dicarboxylate
CID 363077
methyl 2-[2-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 73054901
Diethyl 2,5-diacetylhexa-2,4-dienedioate
CID 53323608
5-But-2-enoyl-4-methoxy-6-methylpyran-2-one
CID 131296
Methyl 2-[2-[2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-6-oxopyran-3-yl]acetate
CID 162870635
ethyl (5Z)-5-[(E)-but-2-enylidene]-2-methyl-4-oxofuran-3-carboxylate
CID 5950836
ethyl (2Z)-2-[acetyloxy(cyclohepta-1,3,5-trien-1-yl)methylidene]-3-oxobutanoate
CID 11243235
3-Carbethoxy-3,5-hexadien-2-one
CID 129805165
Ethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate
CID 12681178
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one?
The IUPAC name of 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one (CID 135011993) is 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one.
What is the SMILES notation for 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one?
The canonical SMILES for 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one is C=C1OC(=O)C(C(=O)/C=C/C(C)=C/C(C)=C/C)=C1OCC.
What is the InChIKey of 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one?
The InChIKey is QMWGNMSHVNBFER-GOZCNEPISA-N. The full InChI is InChI=1S/C17H20O4/c1-6-11(3)10-12(4)8-9-14(18)15-16(20-7-2)13(5)21-17(15)19/h6,8-10H,5,7H2,1-4H3/b9-8+,11-6+,12-10+.
What are the key properties of 3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one?
3-[(2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoyl]-4-ethoxy-5-methylidenefuran-2-one has a molecular weight of 288.34 g/mol, XLogP of 3.39, 6 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-ethoxy-5-methylidenefuran-2-one is sourced from PubChem (CID 135011993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).