4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate

C13H16F6O4 — CID 91695323

IUPAC4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCC(C)=CCOC(=O)CCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H16F6O4/c1-8(2)5-6-22-9(20)3-4-10(21)23-7-12(15,16)11(14)13(17,18)19/h5,11H,3-4,6-7H2,1-2H3
InChIKeyFDJSLBNCSKEXNM-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.35
Rot. Bonds8

About 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate

4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate (PubChem CID 91695323) has the molecular formula C13H16F6O4 and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate.

Molecular Properties

Compound Name4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate
PubChem CID91695323
Molecular FormulaC13H16F6O4
Molecular Weight350.26 g/mol
Exact Mass350.10
IUPAC Name4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCC(C)=CCOC(=O)CCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C13H16F6O4/c1-8(2)5-6-22-9(20)3-4-10(21)23-7-12(15,16)11(14)13(17,18)19/h5,11H,3-4,6-7H2,1-2H3
InChIKeyFDJSLBNCSKEXNM-UHFFFAOYSA-N
XLogP3.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate?
The IUPAC name of 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate (CID 91695323) is 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate.
What is the SMILES notation for 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate?
The canonical SMILES for 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate is CC(C)=CCOC(=O)CCC(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate?
The InChIKey is FDJSLBNCSKEXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O4/c1-8(2)5-6-22-9(20)3-4-10(21)23-7-12(15,16)11(14)13(17,18)19/h5,11H,3-4,6-7H2,1-2H3.
What are the key properties of 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate?
4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate has a molecular weight of 350.26 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) butanedioate is sourced from PubChem (CID 91695323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).