1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C12H19F3O4 — CID 91732290

IUPAC1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)OCC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-8(12(13,14)15)19-10(17)6-5-9(16)18-7-11(2,3)4/h8H,5-7H2,1-4H3
InChIKeySBEHBMOURMEUHM-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.85
Rot. Bonds5

About 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732290) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732290
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Name1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)OCC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-8(12(13,14)15)19-10(17)6-5-9(16)18-7-11(2,3)4/h8H,5-7H2,1-4H3
InChIKeySBEHBMOURMEUHM-UHFFFAOYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732290) is 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CC(OC(=O)CCC(=O)OCC(C)(C)C)C(F)(F)F.
What is the InChIKey of 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is SBEHBMOURMEUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-8(12(13,14)15)19-10(17)6-5-9(16)18-7-11(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 284.27 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).