4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one

C23H36O3 — CID 69099050

IUPAC4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one
SMILESCCCOC1=C(C)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)O1
InChIInChI=1S/C23H36O3/c1-7-16-25-23-20(6)22(24)21(26-23)15-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h10,12,14,21H,7-9,11,13,15-16H2,1-6H3
InChIKeySQICRGIJCOPCSW-UHFFFAOYSA-N
MW360.54 g/mol
LogP6.42
Rot. Bonds11

About 4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one

4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one (PubChem CID 69099050) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one.

Molecular Properties

Compound Name4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one
PubChem CID69099050
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one
SMILESCCCOC1=C(C)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)O1
InChIInChI=1S/C23H36O3/c1-7-16-25-23-20(6)22(24)21(26-23)15-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h10,12,14,21H,7-9,11,13,15-16H2,1-6H3
InChIKeySQICRGIJCOPCSW-UHFFFAOYSA-N
XLogP6.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one
CID 69098967
2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-4-methyl-2H-furan-5-one
CID 69099244
[4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate
CID 25009449
4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 71114015
3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-5-one
CID 69285943
2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione
CID 141279225
2-(3,7-dimethylocta-2,6-dienyl)cyclohexane-1,3-dione
CID 70579950
(2R,3S)-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dihydronaphthalene-1,4-dione
CID 6604337
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one?
The IUPAC name of 4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one (CID 69099050) is 4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one.
What is the SMILES notation for 4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one?
The canonical SMILES for 4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one is CCCOC1=C(C)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)O1.
What is the InChIKey of 4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one?
The InChIKey is SQICRGIJCOPCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-7-16-25-23-20(6)22(24)21(26-23)15-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h10,12,14,21H,7-9,11,13,15-16H2,1-6H3.
What are the key properties of 4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one?
4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one has a molecular weight of 360.54 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one is sourced from PubChem (CID 69099050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).