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

C26H42O — CID 11152921

IUPAC2-[(1E,3E,5E,7E)-9-hexoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCCCCCCOC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C26H42O/c1-7-8-9-10-20-27-21-18-23(3)14-11-13-22(2)16-17-25-24(4)15-12-19-26(25,5)6/h11,13-14,16-18H,7-10,12,15,19-21H2,1-6H3/b14-11+,17-16+,22-13+,23-18+
InChIKeyFQWAEJMYRVTMNU-CRBJACJQSA-N
MW370.62 g/mol
LogP8.11
Rot. Bonds11

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

2-[(1E,3E,5E,7E)-9-hexoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 11152921) has the molecular formula C26H42O and a molecular weight of 370.62 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-9-hexoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-9-hexoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
PubChem CID11152921
Molecular FormulaC26H42O
Molecular Weight370.62 g/mol
Exact Mass370.32
IUPAC Name2-[(1E,3E,5E,7E)-9-hexoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCCCCCCOC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C26H42O/c1-7-8-9-10-20-27-21-18-23(3)14-11-13-22(2)16-17-25-24(4)15-12-19-26(25,5)6/h11,13-14,16-18H,7-10,12,15,19-21H2,1-6H3/b14-11+,17-16+,22-13+,23-18+
InChIKeyFQWAEJMYRVTMNU-CRBJACJQSA-N
XLogP8.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 58.11
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-hexoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E,5E,7E)-9-hexoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 11152921) is 2-[(1E,3E,5E,7E)-9-hexoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-9-hexoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E,5E,7E)-9-hexoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is CCCCCCOC/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-hexoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is FQWAEJMYRVTMNU-CRBJACJQSA-N. The full InChI is InChI=1S/C26H42O/c1-7-8-9-10-20-27-21-18-23(3)14-11-13-22(2)16-17-25-24(4)15-12-19-26(25,5)6/h11,13-14,16-18H,7-10,12,15,19-21H2,1-6H3/b14-11+,17-16+,22-13+,23-18+.
What are the key properties of 2-[(1E,3E,5E,7E)-9-hexoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E,5E,7E)-9-hexoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 370.62 g/mol, XLogP of 8.11, 11 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-hexoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 11152921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).