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

C22H34O — CID 89234129

IUPAC2-[(1E,3E,5E,7E)-9-ethoxy-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
InChIInChI=1S/C22H34O/c1-7-23-17-15-19(3)11-8-10-18(2)13-14-21-20(4)12-9-16-22(21,5)6/h8,10-11,13-15H,7,9,12,16-17H2,1-6H3/b11-8+,14-13+,18-10+,19-15+
InChIKeyUWQRJJVOTHDEHN-ONOWFSFQSA-N
MW314.51 g/mol
LogP6.55
Rot. Bonds7

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

2-[(1E,3E,5E,7E)-9-ethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 89234129) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-9-ethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-9-ethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
PubChem CID89234129
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name2-[(1E,3E,5E,7E)-9-ethoxy-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
InChIInChI=1S/C22H34O/c1-7-23-17-15-19(3)11-8-10-18(2)13-14-21-20(4)12-9-16-22(21,5)6/h8,10-11,13-15H,7,9,12,16-17H2,1-6H3/b11-8+,14-13+,18-10+,19-15+
InChIKeyUWQRJJVOTHDEHN-ONOWFSFQSA-N
XLogP6.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 56.55
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-ethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E,5E,7E)-9-ethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 89234129) is 2-[(1E,3E,5E,7E)-9-ethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-9-ethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E,5E,7E)-9-ethoxy-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.
What is the InChIKey of 2-[(1E,3E,5E,7E)-9-ethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is UWQRJJVOTHDEHN-ONOWFSFQSA-N. The full InChI is InChI=1S/C22H34O/c1-7-23-17-15-19(3)11-8-10-18(2)13-14-21-20(4)12-9-16-22(21,5)6/h8,10-11,13-15H,7,9,12,16-17H2,1-6H3/b11-8+,14-13+,18-10+,19-15+.
What are the key properties of 2-[(1E,3E,5E,7E)-9-ethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E,5E,7E)-9-ethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 314.51 g/mol, XLogP of 6.55, 7 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-ethoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 89234129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).