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

C25H40O3 — CID 11395129

IUPAC2-[(1E,3E,5E,7E)-9-[2-(2-methoxyethoxy)ethoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCOCCOCCOC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C25H40O3/c1-21(12-13-24-23(3)11-8-15-25(24,4)5)9-7-10-22(2)14-16-27-19-20-28-18-17-26-6/h7,9-10,12-14H,8,11,15-20H2,1-6H3/b10-7+,13-12+,21-9+,22-14+
InChIKeyXFFJQXAZDKMQCC-BOHMZMGXSA-N
MW388.59 g/mol
LogP6.20
Rot. Bonds12

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

2-[(1E,3E,5E,7E)-9-[2-(2-methoxyethoxy)ethoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 11395129) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-9-[2-(2-methoxyethoxy)ethoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-9-[2-(2-methoxyethoxy)ethoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
PubChem CID11395129
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name2-[(1E,3E,5E,7E)-9-[2-(2-methoxyethoxy)ethoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCOCCOCCOC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C25H40O3/c1-21(12-13-24-23(3)11-8-15-25(24,4)5)9-7-10-22(2)14-16-27-19-20-28-18-17-26-6/h7,9-10,12-14H,8,11,15-20H2,1-6H3/b10-7+,13-12+,21-9+,22-14+
InChIKeyXFFJQXAZDKMQCC-BOHMZMGXSA-N
XLogP6.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 638034
CID 638034
CID 10245972
CID 10245972
CID 6394572
CID 6394572
CID 10359171
CID 10359171
CID 6436993
CID 6436993
CID 6436634
CID 6436634
CID 6505370
CID 6505370
CID 126843217
CID 126843217
CID 103389
CID 103389
CID 44264672
CID 44264672
CID 5057
CID 5057
CID 92284
CID 92284

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-9-[2-(2-methoxyethoxy)ethoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E,5E,7E)-9-[2-(2-methoxyethoxy)ethoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 11395129) is 2-[(1E,3E,5E,7E)-9-[2-(2-methoxyethoxy)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-[2-(2-methoxyethoxy)ethoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E,5E,7E)-9-[2-(2-methoxyethoxy)ethoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is COCCOCCOC/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-[2-(2-methoxyethoxy)ethoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is XFFJQXAZDKMQCC-BOHMZMGXSA-N. The full InChI is InChI=1S/C25H40O3/c1-21(12-13-24-23(3)11-8-15-25(24,4)5)9-7-10-22(2)14-16-27-19-20-28-18-17-26-6/h7,9-10,12-14H,8,11,15-20H2,1-6H3/b10-7+,13-12+,21-9+,22-14+.
What are the key properties of 2-[(1E,3E,5E,7E)-9-[2-(2-methoxyethoxy)ethoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E,5E,7E)-9-[2-(2-methoxyethoxy)ethoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 388.59 g/mol, XLogP of 6.20, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-9-[2-(2-methoxyethoxy)ethoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 11395129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).