3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one

C16H20O4 — CID 135038960

IUPAC3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(O)/C=C/C(C)=C/C(C)=C/C)=C1OC
InChIInChI=1S/C16H20O4/c1-6-10(2)9-11(3)7-8-13(17)14-15(19-5)12(4)20-16(14)18/h6-9,13,17H,4H2,1-3,5H3/b8-7+,10-6+,11-9+
InChIKeyUBFNKGPDDVZEFU-AIQQMXLGSA-N
MW276.33 g/mol
LogP2.79
Rot. Bonds5

About 3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one

3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one (PubChem CID 135038960) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one
PubChem CID135038960
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(O)/C=C/C(C)=C/C(C)=C/C)=C1OC
InChIInChI=1S/C16H20O4/c1-6-10(2)9-11(3)7-8-13(17)14-15(19-5)12(4)20-16(14)18/h6-9,13,17H,4H2,1-3,5H3/b8-7+,10-6+,11-9+
InChIKeyUBFNKGPDDVZEFU-AIQQMXLGSA-N
XLogP2.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 10449039
CID 10449039
Prosolanapyrone II
CID 11822857
(4R,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 10336485
Aurantiacone
CID 54686940
2-(1-hydroxyprop-2-enyl)-4-[(E)-pent-1-enyl]-2,5-dihydrofuran-3-carboxylic acid
CID 56683161
Macrosphelide C
CID 11198166
Allantopyrone A
CID 46704283
[5-(Hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-2-oxopyran-3-yl]methyl hexa-2,4-dienoate
CID 75212442
Macrosphelide G
CID 139584150
Macrosphelide F
CID 139585233
Infectopyrone A
CID 139587324
Pestalotiopyrone A
CID 139588079

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one?
The IUPAC name of 3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one (CID 135038960) is 3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one.
What is the SMILES notation for 3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one?
The canonical SMILES for 3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-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)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one?
The InChIKey is UBFNKGPDDVZEFU-AIQQMXLGSA-N. The full InChI is InChI=1S/C16H20O4/c1-6-10(2)9-11(3)7-8-13(17)14-15(19-5)12(4)20-16(14)18/h6-9,13,17H,4H2,1-3,5H3/b8-7+,10-6+,11-9+.
What are the key properties of 3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one?
3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one has a molecular weight of 276.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E,6E)-1-hydroxy-4,6-dimethylocta-2,4,6-trienyl]-4-methoxy-5-methylidenefuran-2-one is sourced from PubChem (CID 135038960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).