5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C13H20F4O4 — CID 91736565

IUPAC5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCC(C)C(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C13H20F4O4/c1-8(2)9(3)21-11(19)6-4-5-10(18)20-7-13(16,17)12(14)15/h8-9,12H,4-7H2,1-3H3
InChIKeyOJUBNHICEBAOKN-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.19
Rot. Bonds9

About 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91736565) has the molecular formula C13H20F4O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91736565
Molecular FormulaC13H20F4O4
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC Name5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCC(C)C(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C13H20F4O4/c1-8(2)9(3)21-11(19)6-4-5-10(18)20-7-13(16,17)12(14)15/h8-9,12H,4-7H2,1-3H3
InChIKeyOJUBNHICEBAOKN-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91736565) is 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is CC(C)C(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is OJUBNHICEBAOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4O4/c1-8(2)9(3)21-11(19)6-4-5-10(18)20-7-13(16,17)12(14)15/h8-9,12H,4-7H2,1-3H3.
What are the key properties of 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 316.29 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-methylbutan-2-yl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91736565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).