2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

C24H38O2 — CID 23179067

IUPAC2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCCOC(/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OCC
InChIInChI=1S/C24H38O2/c1-8-25-23(26-9-2)18-20(4)13-10-12-19(3)15-16-22-21(5)14-11-17-24(22,6)7/h10,12-13,15-16,18,23H,8-9,11,14,17H2,1-7H3/b13-10+,16-15+,19-12+,20-18+
InChIKeyQBFQVZSULFGJTN-VVYUTNTRSA-N
MW358.57 g/mol
LogP6.92
Rot. Bonds9

About 2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 23179067) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
PubChem CID23179067
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCCOC(/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OCC
InChIInChI=1S/C24H38O2/c1-8-25-23(26-9-2)18-20(4)13-10-12-19(3)15-16-22-21(5)14-11-17-24(22,6)7/h10,12-13,15-16,18,23H,8-9,11,14,17H2,1-7H3/b13-10+,16-15+,19-12+,20-18+
InChIKeyQBFQVZSULFGJTN-VVYUTNTRSA-N
XLogP6.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 23179067) is 2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is CCOC(/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OCC.
What is the InChIKey of 2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is QBFQVZSULFGJTN-VVYUTNTRSA-N. The full InChI is InChI=1S/C24H38O2/c1-8-25-23(26-9-2)18-20(4)13-10-12-19(3)15-16-22-21(5)14-11-17-24(22,6)7/h10,12-13,15-16,18,23H,8-9,11,14,17H2,1-7H3/b13-10+,16-15+,19-12+,20-18+.
What are the key properties of 2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 358.57 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-9,9-diethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 23179067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).