1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate

C12H19F3O5 — CID 156761992

IUPAC1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate
SMILESCCC(C)OC(=O)C(O)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H19F3O5/c1-6-7(2)19-8(16)11(18,12(13,14)15)9(17)20-10(3,4)5/h7,18H,6H2,1-5H3
InChIKeyFCGHJMUBVRHXJW-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.96
Rot. Bonds4

About 1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate

1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate (PubChem CID 156761992) has the molecular formula C12H19F3O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate.

Molecular Properties

Compound Name1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate
PubChem CID156761992
Molecular FormulaC12H19F3O5
Molecular Weight300.27 g/mol
Exact Mass300.12
IUPAC Name1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate
SMILESCCC(C)OC(=O)C(O)(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H19F3O5/c1-6-7(2)19-8(16)11(18,12(13,14)15)9(17)20-10(3,4)5/h7,18H,6H2,1-5H3
InChIKeyFCGHJMUBVRHXJW-UHFFFAOYSA-N
XLogP1.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate?
The IUPAC name of 1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate (CID 156761992) is 1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate.
What is the SMILES notation for 1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate?
The canonical SMILES for 1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate is CCC(C)OC(=O)C(O)(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of 1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate?
The InChIKey is FCGHJMUBVRHXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O5/c1-6-7(2)19-8(16)11(18,12(13,14)15)9(17)20-10(3,4)5/h7,18H,6H2,1-5H3.
What are the key properties of 1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate?
1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate has a molecular weight of 300.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butan-2-yl 3-O-tert-butyl 2-hydroxy-2-(trifluoromethyl)propanedioate is sourced from PubChem (CID 156761992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).