3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one

C25H36O4 — CID 11223324

IUPAC3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)OC2O)C(C)(C)CCC1=O
InChIInChI=1S/C25H36O4/c1-17(10-7-11-20-16-23(27)29-24(20)28)8-6-9-18(2)12-13-21-19(3)22(26)14-15-25(21,4)5/h9-10,16,24,28H,6-8,11-15H2,1-5H3/b17-10+,18-9+
InChIKeyXPWNPMMYRFJXQW-SCNFBCNRSA-N
MW400.56 g/mol
LogP5.73
Rot. Bonds9

About 3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one

3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one (PubChem CID 11223324) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one
PubChem CID11223324
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)OC2O)C(C)(C)CCC1=O
InChIInChI=1S/C25H36O4/c1-17(10-7-11-20-16-23(27)29-24(20)28)8-6-9-18(2)12-13-21-19(3)22(26)14-15-25(21,4)5/h9-10,16,24,28H,6-8,11-15H2,1-5H3/b17-10+,18-9+
InChIKeyXPWNPMMYRFJXQW-SCNFBCNRSA-N
XLogP5.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one?
The IUPAC name of 3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one (CID 11223324) is 3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one.
What is the SMILES notation for 3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one?
The canonical SMILES for 3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one is CC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)OC2O)C(C)(C)CCC1=O.
What is the InChIKey of 3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one?
The InChIKey is XPWNPMMYRFJXQW-SCNFBCNRSA-N. The full InChI is InChI=1S/C25H36O4/c1-17(10-7-11-20-16-23(27)29-24(20)28)8-6-9-18(2)12-13-21-19(3)22(26)14-15-25(21,4)5/h9-10,16,24,28H,6-8,11-15H2,1-5H3/b17-10+,18-9+.
What are the key properties of 3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one?
3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one has a molecular weight of 400.56 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one is sourced from PubChem (CID 11223324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).