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

C13H17F5O4 — CID 91694915

IUPAC1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F5O4/c1-9(2)6-7-21-10(19)4-3-5-11(20)22-8-12(14,15)13(16,17)18/h6H,3-5,7-8H2,1-2H3
InChIKeyTWWRGRNGTRAHLJ-UHFFFAOYSA-N
MW332.27 g/mol
LogP3.41
Rot. Bonds8

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

1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate (PubChem CID 91694915) has the molecular formula C13H17F5O4 and a molecular weight of 332.27 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
PubChem CID91694915
Molecular FormulaC13H17F5O4
Molecular Weight332.27 g/mol
Exact Mass332.10
IUPAC Name1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F5O4/c1-9(2)6-7-21-10(19)4-3-5-11(20)22-8-12(14,15)13(16,17)18/h6H,3-5,7-8H2,1-2H3
InChIKeyTWWRGRNGTRAHLJ-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 53.41
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-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate (CID 91694915) is 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate is CC(C)=CCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
The InChIKey is TWWRGRNGTRAHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F5O4/c1-9(2)6-7-21-10(19)4-3-5-11(20)22-8-12(14,15)13(16,17)18/h6H,3-5,7-8H2,1-2H3.
What are the key properties of 1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate?
1-O-(3-methylbut-2-enyl) 5-O-(2,2,3,3,3-pentafluoropropyl) pentanedioate has a molecular weight of 332.27 g/mol, XLogP of 3.41, 8 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-(2,2,3,3,3-pentafluoropropyl) pentanedioate is sourced from PubChem (CID 91694915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).