3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol

C45H72F3NO2 — CID 123765791

IUPAC3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol
SMILESCC=C(CCC)CCCCC1CCC(CCC(O)C2CCC(C)C(C3N=C(C)C4CCC(C5C(C)OC(C)C5C)CC=C43)C2)=C(C)C1C(F)(F)F
InChIInChI=1S/C45H72F3NO2/c1-9-13-33(10-2)14-11-12-15-36-19-18-34(29(5)43(36)45(46,47)48)22-25-41(50)37-17-16-27(3)40(26-37)44-39-24-21-35(20-23-38(39)30(6)49-44)42-28(4)31(7)51-32(42)8/h10,24,27-28,31-32,35-38,40-44,50H,9,11-23,25-26H2,1-8H3
InChIKeyDTKDLZUQYJTXMM-UHFFFAOYSA-N
MW716.07 g/mol
LogP12.64
Rot. Bonds13

About 3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol

3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol (PubChem CID 123765791) has the molecular formula C45H72F3NO2 and a molecular weight of 716.07 g/mol. Its IUPAC name is 3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol
PubChem CID123765791
Molecular FormulaC45H72F3NO2
Molecular Weight716.07 g/mol
Exact Mass715.55
IUPAC Name3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol
SMILESCC=C(CCC)CCCCC1CCC(CCC(O)C2CCC(C)C(C3N=C(C)C4CCC(C5C(C)OC(C)C5C)CC=C43)C2)=C(C)C1C(F)(F)F
InChIInChI=1S/C45H72F3NO2/c1-9-13-33(10-2)14-11-12-15-36-19-18-34(29(5)43(36)45(46,47)48)22-25-41(50)37-17-16-27(3)40(26-37)44-39-24-21-35(20-23-38(39)30(6)49-44)42-28(4)31(7)51-32(42)8/h10,24,27-28,31-32,35-38,40-44,50H,9,11-23,25-26H2,1-8H3
InChIKeyDTKDLZUQYJTXMM-UHFFFAOYSA-N
XLogP12.64
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.07
LogP ≤ 512.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol?
The IUPAC name of 3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol (CID 123765791) is 3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol.
What is the SMILES notation for 3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol?
The canonical SMILES for 3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol is CC=C(CCC)CCCCC1CCC(CCC(O)C2CCC(C)C(C3N=C(C)C4CCC(C5C(C)OC(C)C5C)CC=C43)C2)=C(C)C1C(F)(F)F.
What is the InChIKey of 3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol?
The InChIKey is DTKDLZUQYJTXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H72F3NO2/c1-9-13-33(10-2)14-11-12-15-36-19-18-34(29(5)43(36)45(46,47)48)22-25-41(50)37-17-16-27(3)40(26-37)44-39-24-21-35(20-23-38(39)30(6)49-44)42-28(4)31(7)51-32(42)8/h10,24,27-28,31-32,35-38,40-44,50H,9,11-23,25-26H2,1-8H3.
What are the key properties of 3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol?
3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol has a molecular weight of 716.07 g/mol, XLogP of 12.64, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-ethylideneoctyl)-2-methyl-3-(trifluoromethyl)cyclohexen-1-yl]-1-[4-methyl-3-[1-methyl-6-(2,4,5-trimethyloxolan-3-yl)-3,5,6,7,8,8a-hexahydrocyclohepta[c]pyrrol-3-yl]cyclohexyl]propan-1-ol is sourced from PubChem (CID 123765791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).