(2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol

C20H28F2O — CID 5366072

IUPAC(2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1(F)F
InChIInChI=1S/C20H28F2O/c1-15(7-6-8-16(2)11-14-23)9-10-18-17(3)20(21,22)13-12-19(18,4)5/h6-11,23H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+
InChIKeyCCXJNLIAIULEDQ-DAWLFQHYSA-N
MW322.44 g/mol
LogP5.76
Rot. Bonds5

About (2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol

(2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol (PubChem CID 5366072) has the molecular formula C20H28F2O and a molecular weight of 322.44 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol.

Molecular Properties

Compound Name(2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol
PubChem CID5366072
Molecular FormulaC20H28F2O
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name(2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1(F)F
InChIInChI=1S/C20H28F2O/c1-15(7-6-8-16(2)11-14-23)9-10-18-17(3)20(21,22)13-12-19(18,4)5/h6-11,23H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+
InChIKeyCCXJNLIAIULEDQ-DAWLFQHYSA-N
XLogP5.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.44
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol?
The IUPAC name of (2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol (CID 5366072) is (2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol.
What is the SMILES notation for (2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol?
The canonical SMILES for (2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1(F)F.
What is the InChIKey of (2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol?
The InChIKey is CCXJNLIAIULEDQ-DAWLFQHYSA-N. The full InChI is InChI=1S/C20H28F2O/c1-15(7-6-8-16(2)11-14-23)9-10-18-17(3)20(21,22)13-12-19(18,4)5/h6-11,23H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+.
What are the key properties of (2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol?
(2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol has a molecular weight of 322.44 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-9-(3,3-difluoro-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-ol is sourced from PubChem (CID 5366072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).