3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol

C22H29F9O — CID 23591054

IUPAC3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol
SMILESOC(C(C/C=C/C1CCC(C2CCCCC2)CC1)CC(F)=C(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H29F9O/c23-18(19(24)25)13-17(20(32,21(26,27)28)22(29,30)31)8-4-5-14-9-11-16(12-10-14)15-6-2-1-3-7-15/h4-5,14-17,32H,1-3,6-13H2/b5-4+
InChIKeyUCJOEBCBBSKRGA-SNAWJCMRSA-N
MW480.46 g/mol
LogP8.26
Rot. Bonds7

About 3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol

3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol (PubChem CID 23591054) has the molecular formula C22H29F9O and a molecular weight of 480.46 g/mol. Its IUPAC name is 3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol.

Molecular Properties

Compound Name3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol
PubChem CID23591054
Molecular FormulaC22H29F9O
Molecular Weight480.46 g/mol
Exact Mass480.21
IUPAC Name3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol
SMILESOC(C(C/C=C/C1CCC(C2CCCCC2)CC1)CC(F)=C(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H29F9O/c23-18(19(24)25)13-17(20(32,21(26,27)28)22(29,30)31)8-4-5-14-9-11-16(12-10-14)15-6-2-1-3-7-15/h4-5,14-17,32H,1-3,6-13H2/b5-4+
InChIKeyUCJOEBCBBSKRGA-SNAWJCMRSA-N
XLogP8.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 58.26
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 3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The IUPAC name of 3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol (CID 23591054) is 3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol.
What is the SMILES notation for 3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The canonical SMILES for 3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol is OC(C(C/C=C/C1CCC(C2CCCCC2)CC1)CC(F)=C(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The InChIKey is UCJOEBCBBSKRGA-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H29F9O/c23-18(19(24)25)13-17(20(32,21(26,27)28)22(29,30)31)8-4-5-14-9-11-16(12-10-14)15-6-2-1-3-7-15/h4-5,14-17,32H,1-3,6-13H2/b5-4+.
What are the key properties of 3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol has a molecular weight of 480.46 g/mol, XLogP of 8.26, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol is sourced from PubChem (CID 23591054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).