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

C24H38O3 — CID 69098967

IUPAC5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one
SMILESCCC(C)OC1=C(C)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)O1
InChIInChI=1S/C24H38O3/c1-8-20(6)26-24-21(7)23(25)22(27-24)16-15-19(5)14-10-13-18(4)12-9-11-17(2)3/h11,13,15,20,22H,8-10,12,14,16H2,1-7H3
InChIKeyOEMLAJTVHTURBW-UHFFFAOYSA-N
MW374.57 g/mol
LogP6.81
Rot. Bonds11

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

5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one (PubChem CID 69098967) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one.

Molecular Properties

Compound Name5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one
PubChem CID69098967
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one
SMILESCCC(C)OC1=C(C)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)O1
InChIInChI=1S/C24H38O3/c1-8-20(6)26-24-21(7)23(25)22(27-24)16-15-19(5)14-10-13-18(4)12-9-11-17(2)3/h11,13,15,20,22H,8-10,12,14,16H2,1-7H3
InChIKeyOEMLAJTVHTURBW-UHFFFAOYSA-N
XLogP6.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one with MolForge

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Related Compounds

4-methyl-5-propoxy-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one
CID 69099050
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
[(5E)-6,10-dimethylundeca-5,9-dien-2-yl] propanoate
CID 6391709
(6E,10E,14E)-2,6,10,14,17-pentamethyloctadeca-2,6,10,14-tetraene
CID 140685405
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] butanoate
CID 147657176
(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
(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 5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one?
The IUPAC name of 5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one (CID 69098967) is 5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one.
What is the SMILES notation for 5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one?
The canonical SMILES for 5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one is CCC(C)OC1=C(C)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)O1.
What is the InChIKey of 5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one?
The InChIKey is OEMLAJTVHTURBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-8-20(6)26-24-21(7)23(25)22(27-24)16-15-19(5)14-10-13-18(4)12-9-11-17(2)3/h11,13,15,20,22H,8-10,12,14,16H2,1-7H3.
What are the key properties of 5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one?
5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one has a molecular weight of 374.57 g/mol, XLogP of 6.81, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yloxy-4-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)furan-3-one is sourced from PubChem (CID 69098967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).