[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate

C25H39F3O2 — CID 20615112

IUPAC[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate
SMILESCCCC1CCC(/C=C/C2CCC(C3CCC(OC(=O)C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C25H39F3O2/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-14-16-23(17-15-22)30-24(29)25(26,27)28/h8-9,18-23H,2-7,10-17H2,1H3/b9-8+
InChIKeyMQKASTHOZSJBFS-CMDGGOBGSA-N
MW428.58 g/mol
LogP7.62
Rot. Bonds6

About [4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate

[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 20615112) has the molecular formula C25H39F3O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is [4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID20615112
Molecular FormulaC25H39F3O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Name[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate
SMILESCCCC1CCC(/C=C/C2CCC(C3CCC(OC(=O)C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C25H39F3O2/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-14-16-23(17-15-22)30-24(29)25(26,27)28/h8-9,18-23H,2-7,10-17H2,1H3/b9-8+
InChIKeyMQKASTHOZSJBFS-CMDGGOBGSA-N
XLogP7.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate (CID 20615112) is [4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate is CCCC1CCC(/C=C/C2CCC(C3CCC(OC(=O)C(F)(F)F)CC3)CC2)CC1.
What is the InChIKey of [4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is MQKASTHOZSJBFS-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H39F3O2/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-14-16-23(17-15-22)30-24(29)25(26,27)28/h8-9,18-23H,2-7,10-17H2,1H3/b9-8+.
What are the key properties of [4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate?
[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 428.58 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 20615112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).