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

C16H14F12O4 — CID 139640338

IUPACbis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate
SMILESO=C(OCC(C(F)(F)F)C(F)(F)F)C1C=CCCC1C(=O)OCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H14F12O4/c17-13(18,19)9(14(20,21)22)5-31-11(29)7-3-1-2-4-8(7)12(30)32-6-10(15(23,24)25)16(26,27)28/h1,3,7-10H,2,4-6H2
InChIKeyYYIMGSKHBHFVFJ-UHFFFAOYSA-N
MW498.26 g/mol
LogP5.14
Rot. Bonds6

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

bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate (PubChem CID 139640338) has the molecular formula C16H14F12O4 and a molecular weight of 498.26 g/mol. Its IUPAC name is bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate
PubChem CID139640338
Molecular FormulaC16H14F12O4
Molecular Weight498.26 g/mol
Exact Mass498.07
IUPAC Namebis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate
SMILESO=C(OCC(C(F)(F)F)C(F)(F)F)C1C=CCCC1C(=O)OCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H14F12O4/c17-13(18,19)9(14(20,21)22)5-31-11(29)7-3-1-2-4-8(7)12(30)32-6-10(15(23,24)25)16(26,27)28/h1,3,7-10H,2,4-6H2
InChIKeyYYIMGSKHBHFVFJ-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.26
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-carbamoylcyclohex-2-ene-1-carboxylate
CID 54124837
2-O-(2-methylpropyl) 1-O-tetradecyl cyclohex-3-ene-1,2-dicarboxylate
CID 152705261
didodecyl cyclohex-3-ene-1,2-dicarboxylate
CID 101298203
bis(7-methyloctyl) cyclohex-3-ene-1,2-dicarboxylate
CID 67041246
bis(hex-5-enyl) cyclohex-3-ene-1,2-dicarboxylate
CID 101305804
dimethyl (1R,2S)-cyclohex-3-ene-1,2-dicarboxylate
CID 134992131
bis(2-ethylhexyl) cyclohex-3-ene-1,2-dicarboxylate;cyclohex-3-ene-1,2-dicarboxylic acid
CID 158794518
2-O-(7-methyloctyl) 1-O-tridecyl cyclohex-3-ene-1,2-dicarboxylate
CID 151490807
6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid
CID 160859102
2-(2-methoxypent-3-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 152655478
bis[3-(trifluoromethyl)cycloheptyl] cyclohex-3-ene-1,2-dicarboxylate
CID 139640413
1-O-ethyl 2-O-prop-2-enoyl cyclohex-3-ene-1,2-dicarboxylate
CID 158772879

Frequently Asked Questions

What is the IUPAC name of bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate (CID 139640338) is bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate is O=C(OCC(C(F)(F)F)C(F)(F)F)C1C=CCCC1C(=O)OCC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is YYIMGSKHBHFVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F12O4/c17-13(18,19)9(14(20,21)22)5-31-11(29)7-3-1-2-4-8(7)12(30)32-6-10(15(23,24)25)16(26,27)28/h1,3,7-10H,2,4-6H2.
What are the key properties of bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate?
bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 498.26 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,3,3-trifluoro-2-(trifluoromethyl)propyl] cyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 139640338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).