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

C25H38O2 — CID 10714247

IUPAC4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CCOC2=O)C(C)(C)CCC1
InChIInChI=1S/C25H38O2/c1-19(11-7-13-22-16-18-27-24(22)26)9-6-10-20(2)14-15-23-21(3)12-8-17-25(23,4)5/h10-11,16H,6-9,12-15,17-18H2,1-5H3/b19-11+,20-10+
InChIKeyJNEMQZQEAUFPOT-CWGBCDKESA-N
MW370.58 g/mol
LogP7.23
Rot. Bonds9

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

4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one (PubChem CID 10714247) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one
PubChem CID10714247
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CCOC2=O)C(C)(C)CCC1
InChIInChI=1S/C25H38O2/c1-19(11-7-13-22-16-18-27-24(22)26)9-6-10-20(2)14-15-23-21(3)12-8-17-25(23,4)5/h10-11,16H,6-9,12-15,17-18H2,1-5H3/b19-11+,20-10+
InChIKeyJNEMQZQEAUFPOT-CWGBCDKESA-N
XLogP7.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one?
The IUPAC name of 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one (CID 10714247) is 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one.
What is the SMILES notation for 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one?
The canonical SMILES for 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one is CC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CCOC2=O)C(C)(C)CCC1.
What is the InChIKey of 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one?
The InChIKey is JNEMQZQEAUFPOT-CWGBCDKESA-N. The full InChI is InChI=1S/C25H38O2/c1-19(11-7-13-22-16-18-27-24(22)26)9-6-10-20(2)14-15-23-21(3)12-8-17-25(23,4)5/h10-11,16H,6-9,12-15,17-18H2,1-5H3/b19-11+,20-10+.
What are the key properties of 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one?
4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one has a molecular weight of 370.58 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one is sourced from PubChem (CID 10714247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).