3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one

C16H18O4 — CID 135038792

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

About 3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one

3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one (PubChem CID 135038792) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one
PubChem CID135038792
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(/C=C/C=C(C)/C=C(\C)C(C)=O)=C1OC
InChIInChI=1S/C16H18O4/c1-10(9-11(2)12(3)17)7-6-8-14-15(19-5)13(4)20-16(14)18/h6-9H,4H2,1-3,5H3/b8-6+,10-7+,11-9+
InChIKeyBVZOFLGEFKFMSO-HWTJUQGWSA-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': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one with MolForge

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Related Compounds

Nigerapyrone D
CID 53483953
Nigerapyrone E
CID 53483954
3-methyl-4-[(1E,3E,5E)-6-methyl-7-oxoocta-1,3,5-trienyl]furan-2,5-dione
CID 6443518
11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate
CID 11002152
3-Methyl-4-(6-methyl-7-oxoocta-1,3,5-trienyl)furan-2,5-dione
CID 190912
Citreopyrone E
CID 10704839
Citreopyrone D
CID 10730038
4-Methoxy-3-methyl-6-(3-methyl-5-oxohexa-1,3-dienyl)pyran-2-one
CID 76044968
4-Methoxy-3-methyl-6-(3-oxobut-1-enyl)pyran-2-one
CID 76044969
4-Methoxy-5-methyl-6-(5-oxohexa-1,3-dienyl)pyran-2-one
CID 85239337
4-Methoxy-5-methyl-6-(7-oxoocta-1,3,5-trienyl)pyran-2-one
CID 85248236
5-But-2-enylidene-3-prop-1-enylfuran-2-one
CID 85817228

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one?
The IUPAC name of 3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one (CID 135038792) is 3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one.
What is the SMILES notation for 3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one?
The canonical SMILES for 3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one is C=C1OC(=O)C(/C=C/C=C(C)/C=C(\C)C(C)=O)=C1OC.
What is the InChIKey of 3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one?
The InChIKey is BVZOFLGEFKFMSO-HWTJUQGWSA-N. The full InChI is InChI=1S/C16H18O4/c1-10(9-11(2)12(3)17)7-6-8-14-15(19-5)13(4)20-16(14)18/h6-9H,4H2,1-3,5H3/b8-6+,10-7+,11-9+.
What are the key properties of 3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one?
3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-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-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one is sourced from PubChem (CID 135038792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).