1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C13H18F4O4 — CID 91694913

IUPAC1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C13H18F4O4/c1-9(2)6-7-20-10(18)4-3-5-11(19)21-8-13(16,17)12(14)15/h6,12H,3-5,7-8H2,1-2H3
InChIKeyLDHLZJFWLWGNGI-UHFFFAOYSA-N
MW314.28 g/mol
LogP3.11
Rot. Bonds9

About 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91694913) has the molecular formula C13H18F4O4 and a molecular weight of 314.28 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91694913
Molecular FormulaC13H18F4O4
Molecular Weight314.28 g/mol
Exact Mass314.11
IUPAC Name1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C13H18F4O4/c1-9(2)6-7-20-10(18)4-3-5-11(19)21-8-13(16,17)12(14)15/h6,12H,3-5,7-8H2,1-2H3
InChIKeyLDHLZJFWLWGNGI-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91694913) is 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is CC(C)=CCOC(=O)CCCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is LDHLZJFWLWGNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4O4/c1-9(2)6-7-20-10(18)4-3-5-11(19)21-8-13(16,17)12(14)15/h6,12H,3-5,7-8H2,1-2H3.
What are the key properties of 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 314.28 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91694913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).