(Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane

C29H44F6O — CID 143226999

IUPAC(Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane
SMILESCC.CC.C[C@H](C/C=C\C(O)(C(F)(F)F)C(F)(F)F)C1=CCC2/C(=C/C=C3CCCCC3)CCCC12
InChIInChI=1S/C25H32F6O.2C2H6/c1-17(7-6-16-23(32,24(26,27)28)25(29,30)31)20-14-15-21-19(10-5-11-22(20)21)13-12-18-8-3-2-4-9-18;2*1-2/h6,12-14,16-17,21-22,32H,2-5,7-11,15H2,1H3;2*1-2H3/b16-6-,19-13+;;/t17-,21?,22?;;/m1../s1
InChIKeyIPMQVSFUOXJDHS-FUBNVVFLSA-N
MW522.66 g/mol
LogP10.04
Rot. Bonds5

About (Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane

(Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane (PubChem CID 143226999) has the molecular formula C29H44F6O and a molecular weight of 522.66 g/mol. Its IUPAC name is (Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane.

Molecular Properties

Compound Name(Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane
PubChem CID143226999
Molecular FormulaC29H44F6O
Molecular Weight522.66 g/mol
Exact Mass522.33
IUPAC Name(Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane
SMILESCC.CC.C[C@H](C/C=C\C(O)(C(F)(F)F)C(F)(F)F)C1=CCC2/C(=C/C=C3CCCCC3)CCCC12
InChIInChI=1S/C25H32F6O.2C2H6/c1-17(7-6-16-23(32,24(26,27)28)25(29,30)31)20-14-15-21-19(10-5-11-22(20)21)13-12-18-8-3-2-4-9-18;2*1-2/h6,12-14,16-17,21-22,32H,2-5,7-11,15H2,1H3;2*1-2H3/b16-6-,19-13+;;/t17-,21?,22?;;/m1../s1
InChIKeyIPMQVSFUOXJDHS-FUBNVVFLSA-N
XLogP10.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane?
The IUPAC name of (Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane (CID 143226999) is (Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane.
What is the SMILES notation for (Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane?
The canonical SMILES for (Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane is CC.CC.C[C@H](C/C=C\C(O)(C(F)(F)F)C(F)(F)F)C1=CCC2/C(=C/C=C3CCCCC3)CCCC12.
What is the InChIKey of (Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane?
The InChIKey is IPMQVSFUOXJDHS-FUBNVVFLSA-N. The full InChI is InChI=1S/C25H32F6O.2C2H6/c1-17(7-6-16-23(32,24(26,27)28)25(29,30)31)20-14-15-21-19(10-5-11-22(20)21)13-12-18-8-3-2-4-9-18;2*1-2/h6,12-14,16-17,21-22,32H,2-5,7-11,15H2,1H3;2*1-2H3/b16-6-,19-13+;;/t17-,21?,22?;;/m1../s1.
What are the key properties of (Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane?
(Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane has a molecular weight of 522.66 g/mol, XLogP of 10.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane is sourced from PubChem (CID 143226999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).