[4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate

C24H31F3O2 — CID 54060798

IUPAC[4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate
SMILESCCC=CC(=O)OC1CCC(C2CCC(c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H31F3O2/c1-2-3-4-23(28)29-22-15-11-20(12-16-22)18-7-5-17(6-8-18)19-9-13-21(14-10-19)24(25,26)27/h3-4,9-10,13-14,17-18,20,22H,2,5-8,11-12,15-16H2,1H3
InChIKeyLZOARXSHUDGEIQ-UHFFFAOYSA-N
MW408.50 g/mol
LogP7.05
Rot. Bonds5

About [4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate

[4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate (PubChem CID 54060798) has the molecular formula C24H31F3O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate.

Molecular Properties

Compound Name[4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate
PubChem CID54060798
Molecular FormulaC24H31F3O2
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Name[4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate
SMILESCCC=CC(=O)OC1CCC(C2CCC(c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H31F3O2/c1-2-3-4-23(28)29-22-15-11-20(12-16-22)18-7-5-17(6-8-18)19-9-13-21(14-10-19)24(25,26)27/h3-4,9-10,13-14,17-18,20,22H,2,5-8,11-12,15-16H2,1H3
InChIKeyLZOARXSHUDGEIQ-UHFFFAOYSA-N
XLogP7.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate?
The IUPAC name of [4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate (CID 54060798) is [4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate.
What is the SMILES notation for [4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate?
The canonical SMILES for [4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate is CCC=CC(=O)OC1CCC(C2CCC(c3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of [4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate?
The InChIKey is LZOARXSHUDGEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3O2/c1-2-3-4-23(28)29-22-15-11-20(12-16-22)18-7-5-17(6-8-18)19-9-13-21(14-10-19)24(25,26)27/h3-4,9-10,13-14,17-18,20,22H,2,5-8,11-12,15-16H2,1H3.
What are the key properties of [4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate?
[4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate has a molecular weight of 408.50 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl] pent-2-enoate is sourced from PubChem (CID 54060798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).