4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol

C23H29F11O — CID 23591065

IUPAC4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol
SMILESOC(CC(C/C=C/C1CCC(C2CCCCC2)CC1)C(F)(F)C(F)=C(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H29F11O/c24-18(19(25)26)21(27,28)17(13-20(35,22(29,30)31)23(32,33)34)8-4-5-14-9-11-16(12-10-14)15-6-2-1-3-7-15/h4-5,14-17,35H,1-3,6-13H2/b5-4+
InChIKeyQUKTYNLFFOJXGN-SNAWJCMRSA-N
MW530.46 g/mol
LogP8.89
Rot. Bonds8

About 4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol

4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol (PubChem CID 23591065) has the molecular formula C23H29F11O and a molecular weight of 530.46 g/mol. Its IUPAC name is 4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol.

Molecular Properties

Compound Name4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol
PubChem CID23591065
Molecular FormulaC23H29F11O
Molecular Weight530.46 g/mol
Exact Mass530.20
IUPAC Name4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol
SMILESOC(CC(C/C=C/C1CCC(C2CCCCC2)CC1)C(F)(F)C(F)=C(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H29F11O/c24-18(19(25)26)21(27,28)17(13-20(35,22(29,30)31)23(32,33)34)8-4-5-14-9-11-16(12-10-14)15-6-2-1-3-7-15/h4-5,14-17,35H,1-3,6-13H2/b5-4+
InChIKeyQUKTYNLFFOJXGN-SNAWJCMRSA-N
XLogP8.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol?
The IUPAC name of 4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol (CID 23591065) is 4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol.
What is the SMILES notation for 4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol?
The canonical SMILES for 4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol is OC(CC(C/C=C/C1CCC(C2CCCCC2)CC1)C(F)(F)C(F)=C(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol?
The InChIKey is QUKTYNLFFOJXGN-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H29F11O/c24-18(19(25)26)21(27,28)17(13-20(35,22(29,30)31)23(32,33)34)8-4-5-14-9-11-16(12-10-14)15-6-2-1-3-7-15/h4-5,14-17,35H,1-3,6-13H2/b5-4+.
What are the key properties of 4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol?
4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol has a molecular weight of 530.46 g/mol, XLogP of 8.89, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-cyclohexylcyclohexyl)prop-2-enyl]-1,1,1,5,5,6,7,7-octafluoro-2-(trifluoromethyl)hept-6-en-2-ol is sourced from PubChem (CID 23591065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).