[4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate

C22H32O4 — CID 69098856

IUPAC[4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate
SMILESCC(=O)OC1=C(C)C(=O)OC1CC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C22H32O4/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-20-21(25-19(6)23)18(5)22(24)26-20/h9,11,13,20H,7-8,10,12,14H2,1-6H3
InChIKeyWPUIIBKANOHTGO-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.56
Rot. Bonds9

About [4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate

[4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate (PubChem CID 69098856) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate.

Molecular Properties

Compound Name[4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate
PubChem CID69098856
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate
SMILESCC(=O)OC1=C(C)C(=O)OC1CC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C22H32O4/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-20-21(25-19(6)23)18(5)22(24)26-20/h9,11,13,20H,7-8,10,12,14H2,1-6H3
InChIKeyWPUIIBKANOHTGO-UHFFFAOYSA-N
XLogP5.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate?
The IUPAC name of [4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate (CID 69098856) is [4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate.
What is the SMILES notation for [4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate?
The canonical SMILES for [4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate is CC(=O)OC1=C(C)C(=O)OC1CC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of [4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate?
The InChIKey is WPUIIBKANOHTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-20-21(25-19(6)23)18(5)22(24)26-20/h9,11,13,20H,7-8,10,12,14H2,1-6H3.
What are the key properties of [4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate?
[4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate is sourced from PubChem (CID 69098856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).