bis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate

C22H30F12O6 — CID 58283426

IUPACbis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H30F12O6/c1-9-16(8,12(36)40-15(6,7)18(38,21(29,30)31)22(32,33)34)10-13(2,3)11(35)39-14(4,5)17(37,19(23,24)25)20(26,27)28/h37-38H,9-10H2,1-8H3
InChIKeyPPUGFNKCBPXMJY-UHFFFAOYSA-N
MW618.45 g/mol
LogP6.17
Rot. Bonds9

About bis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate

bis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 58283426) has the molecular formula C22H30F12O6 and a molecular weight of 618.45 g/mol. Its IUPAC name is bis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Namebis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID58283426
Molecular FormulaC22H30F12O6
Molecular Weight618.45 g/mol
Exact Mass618.19
IUPAC Namebis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H30F12O6/c1-9-16(8,12(36)40-15(6,7)18(38,21(29,30)31)22(32,33)34)10-13(2,3)11(35)39-14(4,5)17(37,19(23,24)25)20(26,27)28/h37-38H,9-10H2,1-8H3
InChIKeyPPUGFNKCBPXMJY-UHFFFAOYSA-N
XLogP6.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.45
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of bis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 58283426) is bis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for bis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for bis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is PPUGFNKCBPXMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F12O6/c1-9-16(8,12(36)40-15(6,7)18(38,21(29,30)31)22(32,33)34)10-13(2,3)11(35)39-14(4,5)17(37,19(23,24)25)20(26,27)28/h37-38H,9-10H2,1-8H3.
What are the key properties of bis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
bis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 618.45 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 58283426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).