2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane

C20H32 — CID 5289279

IUPAC2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane
SMILESC/C=C(C)/C=C/C=C(C)/C=C/C1C(C)CCCC1(C)C
InChIInChI=1S/C20H32/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-11,13-14,18-19H,9,12,15H2,1-6H3/b10-8+,14-13+,16-7+,17-11+
InChIKeyGXXQDYIZNAUBPZ-JWBAUCAFSA-N
MW272.48 g/mol
LogP6.47
Rot. Bonds4

About 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane

2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane (PubChem CID 5289279) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane
PubChem CID5289279
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane
SMILESC/C=C(C)/C=C/C=C(C)/C=C/C1C(C)CCCC1(C)C
InChIInChI=1S/C20H32/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-11,13-14,18-19H,9,12,15H2,1-6H3/b10-8+,14-13+,16-7+,17-11+
InChIKeyGXXQDYIZNAUBPZ-JWBAUCAFSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane?
The IUPAC name of 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane (CID 5289279) is 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane?
The canonical SMILES for 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane is C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)CCCC1(C)C.
What is the InChIKey of 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane?
The InChIKey is GXXQDYIZNAUBPZ-JWBAUCAFSA-N. The full InChI is InChI=1S/C20H32/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-11,13-14,18-19H,9,12,15H2,1-6H3/b10-8+,14-13+,16-7+,17-11+.
What are the key properties of 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane?
2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane has a molecular weight of 272.48 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,1,3-trimethylcyclohexane is sourced from PubChem (CID 5289279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).