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

C24H38O — CID 18941809

IUPAC2-[(1E,3E,5E,7E)-9-butoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCCCCOC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C24H38O/c1-7-8-18-25-19-16-21(3)12-9-11-20(2)14-15-23-22(4)13-10-17-24(23,5)6/h9,11-12,14-16H,7-8,10,13,17-19H2,1-6H3/b12-9+,15-14+,20-11+,21-16+
InChIKeyCTDMILNVMLFWIL-MCCQDWKJSA-N
MW342.57 g/mol
LogP7.33
Rot. Bonds9

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

2-[(1E,3E,5E,7E)-9-butoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 18941809) has the molecular formula C24H38O and a molecular weight of 342.57 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-9-butoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-9-butoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
PubChem CID18941809
Molecular FormulaC24H38O
Molecular Weight342.57 g/mol
Exact Mass342.29
IUPAC Name2-[(1E,3E,5E,7E)-9-butoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCCCCOC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C24H38O/c1-7-8-18-25-19-16-21(3)12-9-11-20(2)14-15-23-22(4)13-10-17-24(23,5)6/h9,11-12,14-16H,7-8,10,13,17-19H2,1-6H3/b12-9+,15-14+,20-11+,21-16+
InChIKeyCTDMILNVMLFWIL-MCCQDWKJSA-N
XLogP7.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E,5E,7E)-9-butoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 18941809) is 2-[(1E,3E,5E,7E)-9-butoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-9-butoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E,5E,7E)-9-butoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is CCCCOC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(1E,3E,5E,7E)-9-butoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is CTDMILNVMLFWIL-MCCQDWKJSA-N. The full InChI is InChI=1S/C24H38O/c1-7-8-18-25-19-16-21(3)12-9-11-20(2)14-15-23-22(4)13-10-17-24(23,5)6/h9,11-12,14-16H,7-8,10,13,17-19H2,1-6H3/b12-9+,15-14+,20-11+,21-16+.
What are the key properties of 2-[(1E,3E,5E,7E)-9-butoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E,5E,7E)-9-butoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 342.57 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-9-butoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 18941809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).