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

C12H15F5O4 — CID 91695300

IUPAC1-O-(3-methylbut-2-enyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
SMILESCC(C)=CCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F5O4/c1-8(2)5-6-20-9(18)3-4-10(19)21-7-11(13,14)12(15,16)17/h5H,3-4,6-7H2,1-2H3
InChIKeyWVOSARPQJOXUNG-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.02
Rot. Bonds7

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

1-O-(3-methylbut-2-enyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate (PubChem CID 91695300) has the molecular formula C12H15F5O4 and a molecular weight of 318.24 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
PubChem CID91695300
Molecular FormulaC12H15F5O4
Molecular Weight318.24 g/mol
Exact Mass318.09
IUPAC Name1-O-(3-methylbut-2-enyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate
SMILESCC(C)=CCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F5O4/c1-8(2)5-6-20-9(18)3-4-10(19)21-7-11(13,14)12(15,16)17/h5H,3-4,6-7H2,1-2H3
InChIKeyWVOSARPQJOXUNG-UHFFFAOYSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.02
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) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate (CID 91695300) is 1-O-(3-methylbut-2-enyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate is CC(C)=CCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
The InChIKey is WVOSARPQJOXUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F5O4/c1-8(2)5-6-20-9(18)3-4-10(19)21-7-11(13,14)12(15,16)17/h5H,3-4,6-7H2,1-2H3.
What are the key properties of 1-O-(3-methylbut-2-enyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate?
1-O-(3-methylbut-2-enyl) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate has a molecular weight of 318.24 g/mol, XLogP of 3.02, 7 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) 4-O-(2,2,3,3,3-pentafluoropropyl) butanedioate is sourced from PubChem (CID 91695300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).