bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate

C28H48F6O6 — CID 158930773

IUPACbis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C28H48F6O6/c1-11-24(8,22(36)40-20(13-18(4)5)15-26(10,38)28(32,33)34)16-23(6,7)21(35)39-19(12-17(2)3)14-25(9,37)27(29,30)31/h17-20,37-38H,11-16H2,1-10H3
InChIKeyRNXPORDGDCTXRD-UHFFFAOYSA-N
MW594.67 g/mol
LogP7.14
Rot. Bonds15

About bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate

bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 158930773) has the molecular formula C28H48F6O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Namebis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID158930773
Molecular FormulaC28H48F6O6
Molecular Weight594.67 g/mol
Exact Mass594.34
IUPAC Namebis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F
InChIInChI=1S/C28H48F6O6/c1-11-24(8,22(36)40-20(13-18(4)5)15-26(10,38)28(32,33)34)16-23(6,7)21(35)39-19(12-17(2)3)14-25(9,37)27(29,30)31/h17-20,37-38H,11-16H2,1-10H3
InChIKeyRNXPORDGDCTXRD-UHFFFAOYSA-N
XLogP7.14
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate (CID 158930773) is bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F.
What is the InChIKey of bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is RNXPORDGDCTXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48F6O6/c1-11-24(8,22(36)40-20(13-18(4)5)15-26(10,38)28(32,33)34)16-23(6,7)21(35)39-19(12-17(2)3)14-25(9,37)27(29,30)31/h17-20,37-38H,11-16H2,1-10H3.
What are the key properties of bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 594.67 g/mol, XLogP of 7.14, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 158930773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).