1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate

C13H18F6O4 — CID 91692876

IUPAC1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate
SMILESCC(C)COC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H18F6O4/c1-7(2)5-22-9(20)11(3,4)10(21)23-6-12(15,16)8(14)13(17,18)19/h7-8H,5-6H2,1-4H3
InChIKeyMJRORVZCBKDAGS-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.29
Rot. Bonds7

About 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate

1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate (PubChem CID 91692876) has the molecular formula C13H18F6O4 and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate
PubChem CID91692876
Molecular FormulaC13H18F6O4
Molecular Weight352.27 g/mol
Exact Mass352.11
IUPAC Name1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate
SMILESCC(C)COC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H18F6O4/c1-7(2)5-22-9(20)11(3,4)10(21)23-6-12(15,16)8(14)13(17,18)19/h7-8H,5-6H2,1-4H3
InChIKeyMJRORVZCBKDAGS-UHFFFAOYSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate (CID 91692876) is 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate is CC(C)COC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate?
The InChIKey is MJRORVZCBKDAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O4/c1-7(2)5-22-9(20)11(3,4)10(21)23-6-12(15,16)8(14)13(17,18)19/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate?
1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate has a molecular weight of 352.27 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91692876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).