bis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate

C24H32F6O4 — CID 139640413

IUPACbis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate
SMILESO=C(OC1CCCCC(C(F)(F)F)C1)C1C=CCCC1C(=O)OC1CCCCC(C(F)(F)F)C1
InChIInChI=1S/C24H32F6O4/c25-23(26,27)15-7-1-3-9-17(13-15)33-21(31)19-11-5-6-12-20(19)22(32)34-18-10-4-2-8-16(14-18)24(28,29)30/h5,11,15-20H,1-4,6-10,12-14H2
InChIKeyJXWFUHJSXUAOHV-UHFFFAOYSA-N
MW498.50 g/mol
LogP6.68
Rot. Bonds4

About bis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate

bis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate (PubChem CID 139640413) has the molecular formula C24H32F6O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is bis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate
PubChem CID139640413
Molecular FormulaC24H32F6O4
Molecular Weight498.50 g/mol
Exact Mass498.22
IUPAC Namebis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate
SMILESO=C(OC1CCCCC(C(F)(F)F)C1)C1C=CCCC1C(=O)OC1CCCCC(C(F)(F)F)C1
InChIInChI=1S/C24H32F6O4/c25-23(26,27)15-7-1-3-9-17(13-15)33-21(31)19-11-5-6-12-20(19)22(32)34-18-10-4-2-8-16(14-18)24(28,29)30/h5,11,15-20H,1-4,6-10,12-14H2
InChIKeyJXWFUHJSXUAOHV-UHFFFAOYSA-N
XLogP6.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 bis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of bis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate (CID 139640413) is bis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for bis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for bis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate is O=C(OC1CCCCC(C(F)(F)F)C1)C1C=CCCC1C(=O)OC1CCCCC(C(F)(F)F)C1.
What is the InChIKey of bis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is JXWFUHJSXUAOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F6O4/c25-23(26,27)15-7-1-3-9-17(13-15)33-21(31)19-11-5-6-12-20(19)22(32)34-18-10-4-2-8-16(14-18)24(28,29)30/h5,11,15-20H,1-4,6-10,12-14H2.
What are the key properties of bis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate?
bis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 498.50 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 139640413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).