1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol

C45H76F3NO — CID 123166705

IUPAC1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol
SMILESC=C(C1CCC(C)C(C2NC(C)C3CCC(C4CCCC(C)C4)CCC2C3)C1)C(O)C1CC(CCC(C)CC=C(C)CC)CC(C(F)(F)F)C1
InChIInChI=1S/C45H76F3NO/c1-8-28(2)12-13-29(3)14-16-34-23-40(26-41(24-34)45(46,47)48)44(50)32(6)36-17-15-31(5)42(27-36)43-39-21-19-35(38-11-9-10-30(4)22-38)18-20-37(25-39)33(7)49-43/h12,29-31,33-44,49-50H,6,8-11,13-27H2,1-5,7H3
InChIKeySGJOWQCBZAYWPN-UHFFFAOYSA-N
MW704.10 g/mol
LogP12.71
Rot. Bonds11

About 1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol

1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol (PubChem CID 123166705) has the molecular formula C45H76F3NO and a molecular weight of 704.10 g/mol. Its IUPAC name is 1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol
PubChem CID123166705
Molecular FormulaC45H76F3NO
Molecular Weight704.10 g/mol
Exact Mass703.59
IUPAC Name1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol
SMILESC=C(C1CCC(C)C(C2NC(C)C3CCC(C4CCCC(C)C4)CCC2C3)C1)C(O)C1CC(CCC(C)CC=C(C)CC)CC(C(F)(F)F)C1
InChIInChI=1S/C45H76F3NO/c1-8-28(2)12-13-29(3)14-16-34-23-40(26-41(24-34)45(46,47)48)44(50)32(6)36-17-15-31(5)42(27-36)43-39-21-19-35(38-11-9-10-30(4)22-38)18-20-37(25-39)33(7)49-43/h12,29-31,33-44,49-50H,6,8-11,13-27H2,1-5,7H3
InChIKeySGJOWQCBZAYWPN-UHFFFAOYSA-N
XLogP12.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.10
LogP ≤ 512.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol with MolForge

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Related Compounds

4-[4-[[5-[1-Hydroxy-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-enyl]-2-methylcyclohexyl]-(methylamino)methyl]-5-prop-2-enylcyclohepten-1-yl]cyclohexane-1,1-diol
CID 123456425
1-[4-methyl-3-(3-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-4-yl)cyclohexyl]-2-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]prop-2-en-1-ol
CID 123987722
1-[4-(8-Methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)cyclohexen-1-yl]ethanol
CID 163533352

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol?
The IUPAC name of 1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol (CID 123166705) is 1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol.
What is the SMILES notation for 1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol?
The canonical SMILES for 1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol is C=C(C1CCC(C)C(C2NC(C)C3CCC(C4CCCC(C)C4)CCC2C3)C1)C(O)C1CC(CCC(C)CC=C(C)CC)CC(C(F)(F)F)C1.
What is the InChIKey of 1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol?
The InChIKey is SGJOWQCBZAYWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H76F3NO/c1-8-28(2)12-13-29(3)14-16-34-23-40(26-41(24-34)45(46,47)48)44(50)32(6)36-17-15-31(5)42(27-36)43-39-21-19-35(38-11-9-10-30(4)22-38)18-20-37(25-39)33(7)49-43/h12,29-31,33-44,49-50H,6,8-11,13-27H2,1-5,7H3.
What are the key properties of 1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol?
1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol has a molecular weight of 704.10 g/mol, XLogP of 12.71, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,6-dimethyloct-5-enyl)-5-(trifluoromethyl)cyclohexyl]-2-[4-methyl-3-[10-methyl-4-(3-methylcyclohexyl)-9-azabicyclo[5.3.1]undecan-8-yl]cyclohexyl]prop-2-en-1-ol is sourced from PubChem (CID 123166705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).