(6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol

C20H28F6O — CID 23591078

IUPAC(6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol
SMILESOC(C/C=C/C1CCC(C2CCCCC2)CC1)(CC(F)=C(F)F)C(F)(F)F
InChIInChI=1S/C20H28F6O/c21-17(18(22)23)13-19(27,20(24,25)26)12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h4-5,14-16,27H,1-3,6-13H2/b5-4+
InChIKeyABNUIUJELPNNNA-SNAWJCMRSA-N
MW398.43 g/mol
LogP7.08
Rot. Bonds6

About (6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol

(6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol (PubChem CID 23591078) has the molecular formula C20H28F6O and a molecular weight of 398.43 g/mol. Its IUPAC name is (6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name(6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol
PubChem CID23591078
Molecular FormulaC20H28F6O
Molecular Weight398.43 g/mol
Exact Mass398.20
IUPAC Name(6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol
SMILESOC(C/C=C/C1CCC(C2CCCCC2)CC1)(CC(F)=C(F)F)C(F)(F)F
InChIInChI=1S/C20H28F6O/c21-17(18(22)23)13-19(27,20(24,25)26)12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h4-5,14-16,27H,1-3,6-13H2/b5-4+
InChIKeyABNUIUJELPNNNA-SNAWJCMRSA-N
XLogP7.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
The IUPAC name of (6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol (CID 23591078) is (6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol.
What is the SMILES notation for (6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
The canonical SMILES for (6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol is OC(C/C=C/C1CCC(C2CCCCC2)CC1)(CC(F)=C(F)F)C(F)(F)F.
What is the InChIKey of (6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
The InChIKey is ABNUIUJELPNNNA-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H28F6O/c21-17(18(22)23)13-19(27,20(24,25)26)12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h4-5,14-16,27H,1-3,6-13H2/b5-4+.
What are the key properties of (6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol?
(6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol has a molecular weight of 398.43 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-7-(4-cyclohexylcyclohexyl)-1,1,2-trifluoro-4-(trifluoromethyl)hepta-1,6-dien-4-ol is sourced from PubChem (CID 23591078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).