1-O-(2-methylbutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C12H18F4O4 — CID 91734911

IUPAC1-O-(2-methylbutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCCC(C)COC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C12H18F4O4/c1-3-8(2)6-19-9(17)4-5-10(18)20-7-12(15,16)11(13)14/h8,11H,3-7H2,1-2H3
InChIKeyMYYWFRCJHZSSFJ-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.80
Rot. Bonds9

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

1-O-(2-methylbutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91734911) has the molecular formula C12H18F4O4 and a molecular weight of 302.26 g/mol. Its IUPAC name is 1-O-(2-methylbutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-(2-methylbutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91734911
Molecular FormulaC12H18F4O4
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name1-O-(2-methylbutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCCC(C)COC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C12H18F4O4/c1-3-8(2)6-19-9(17)4-5-10(18)20-7-12(15,16)11(13)14/h8,11H,3-7H2,1-2H3
InChIKeyMYYWFRCJHZSSFJ-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.80
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 1-O-(2-methylbutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 1-O-(2-methylbutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91734911) is 1-O-(2-methylbutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-(2-methylbutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 1-O-(2-methylbutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is CCC(C)COC(=O)CCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-(2-methylbutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is MYYWFRCJHZSSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O4/c1-3-8(2)6-19-9(17)4-5-10(18)20-7-12(15,16)11(13)14/h8,11H,3-7H2,1-2H3.
What are the key properties of 1-O-(2-methylbutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
1-O-(2-methylbutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 302.26 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylbutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91734911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).