4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C13H20F4O4 — CID 91734924

IUPAC4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCC(OC(=O)CCC(=O)OCC(F)(F)C(F)F)C(C)(C)C
InChIInChI=1S/C13H20F4O4/c1-8(12(2,3)4)21-10(19)6-5-9(18)20-7-13(16,17)11(14)15/h8,11H,5-7H2,1-4H3
InChIKeyBHLQPGNURDCGQD-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.19
Rot. Bonds7

About 4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate

4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91734924) has the molecular formula C13H20F4O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is 4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91734924
Molecular FormulaC13H20F4O4
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC Name4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCC(OC(=O)CCC(=O)OCC(F)(F)C(F)F)C(C)(C)C
InChIInChI=1S/C13H20F4O4/c1-8(12(2,3)4)21-10(19)6-5-9(18)20-7-13(16,17)11(14)15/h8,11H,5-7H2,1-4H3
InChIKeyBHLQPGNURDCGQD-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91734924) is 4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is CC(OC(=O)CCC(=O)OCC(F)(F)C(F)F)C(C)(C)C.
What is the InChIKey of 4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is BHLQPGNURDCGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4O4/c1-8(12(2,3)4)21-10(19)6-5-9(18)20-7-13(16,17)11(14)15/h8,11H,5-7H2,1-4H3.
What are the key properties of 4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 316.29 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,3-dimethylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91734924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).