3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one

C30H46O2 — CID 23424758

IUPAC3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)OC2)C(C)(C)CCC1
InChIInChI=1S/C30H46O2/c1-23(11-7-12-24(2)15-9-17-27-21-29(31)32-22-27)13-8-14-25(3)18-19-28-26(4)16-10-20-30(28,5)6/h11,14-15,21H,7-10,12-13,16-20,22H2,1-6H3/b23-11+,24-15+,25-14+
InChIKeyKXWZPQATWYDKBN-SBNFIDSTSA-N
MW438.70 g/mol
LogP8.96
Rot. Bonds12

About 3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one

3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one (PubChem CID 23424758) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one
PubChem CID23424758
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)OC2)C(C)(C)CCC1
InChIInChI=1S/C30H46O2/c1-23(11-7-12-24(2)15-9-17-27-21-29(31)32-22-27)13-8-14-25(3)18-19-28-26(4)16-10-20-30(28,5)6/h11,14-15,21H,7-10,12-13,16-20,22H2,1-6H3/b23-11+,24-15+,25-14+
InChIKeyKXWZPQATWYDKBN-SBNFIDSTSA-N
XLogP8.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-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,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one?
The IUPAC name of 3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one (CID 23424758) is 3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one?
The canonical SMILES for 3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one is CC1=C(CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)OC2)C(C)(C)CCC1.
What is the InChIKey of 3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one?
The InChIKey is KXWZPQATWYDKBN-SBNFIDSTSA-N. The full InChI is InChI=1S/C30H46O2/c1-23(11-7-12-24(2)15-9-17-27-21-29(31)32-22-27)13-8-14-25(3)18-19-28-26(4)16-10-20-30(28,5)6/h11,14-15,21H,7-10,12-13,16-20,22H2,1-6H3/b23-11+,24-15+,25-14+.
What are the key properties of 3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one?
3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one has a molecular weight of 438.70 g/mol, XLogP of 8.96, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E,11E)-4,8,12-trimethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-3,7,11-trienyl]-2H-furan-5-one is sourced from PubChem (CID 23424758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).