1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate

C9H13F3O5 — CID 156762080

IUPAC1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate
SMILESCOC(=O)C(O)(C(=O)OCC(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3O5/c1-5(2)4-17-7(14)8(15,6(13)16-3)9(10,11)12/h5,15H,4H2,1-3H3
InChIKeyVVHBFTBGKOZJCQ-UHFFFAOYSA-N
MW258.19 g/mol
LogP0.65
Rot. Bonds4

About 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate

1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate (PubChem CID 156762080) has the molecular formula C9H13F3O5 and a molecular weight of 258.19 g/mol. Its IUPAC name is 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate
PubChem CID156762080
Molecular FormulaC9H13F3O5
Molecular Weight258.19 g/mol
Exact Mass258.07
IUPAC Name1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate
SMILESCOC(=O)C(O)(C(=O)OCC(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3O5/c1-5(2)4-17-7(14)8(15,6(13)16-3)9(10,11)12/h5,15H,4H2,1-3H3
InChIKeyVVHBFTBGKOZJCQ-UHFFFAOYSA-N
XLogP0.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate
CID 12504219
Methyl 3,3,3-trifluoro-2-(hydroxymethyl)-2-methoxypropanoate
CID 101915132
1,3-Diethyl 2-hydroxy-2-methylpropanedioate
CID 11229253
Diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 23269079
2-Methylpropyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 58312175
(3,3,3-Trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate
CID 58354443
3-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid
CID 123581245
[2-Methoxy-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 132017816
2-Acetyloxyethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 132022453
Diethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156761984
1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156761992
1-O-propan-2-yl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156761993

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate?
The IUPAC name of 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate (CID 156762080) is 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate?
The canonical SMILES for 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate is COC(=O)C(O)(C(=O)OCC(C)C)C(F)(F)F.
What is the InChIKey of 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate?
The InChIKey is VVHBFTBGKOZJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5/c1-5(2)4-17-7(14)8(15,6(13)16-3)9(10,11)12/h5,15H,4H2,1-3H3.
What are the key properties of 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate?
1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate has a molecular weight of 258.19 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(trifluoromethyl)propanedioate is sourced from PubChem (CID 156762080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).