1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

C14H16F8O4 — CID 91694492

IUPAC1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H16F8O4/c1-8(2)5-6-25-9(23)3-4-10(24)26-7-12(17,18)14(21,22)13(19,20)11(15)16/h11H,1,3-7H2,2H3
InChIKeyVOWFNBNMEKSCIN-UHFFFAOYSA-N
MW400.26 g/mol
LogP3.99
Rot. Bonds11

About 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91694492) has the molecular formula C14H16F8O4 and a molecular weight of 400.26 g/mol. Its IUPAC name is 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91694492
Molecular FormulaC14H16F8O4
Molecular Weight400.26 g/mol
Exact Mass400.09
IUPAC Name1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H16F8O4/c1-8(2)5-6-25-9(23)3-4-10(24)26-7-12(17,18)14(21,22)13(19,20)11(15)16/h11H,1,3-7H2,2H3
InChIKeyVOWFNBNMEKSCIN-UHFFFAOYSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.99
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-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91694492) is 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is C=C(C)CCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is VOWFNBNMEKSCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F8O4/c1-8(2)5-6-25-9(23)3-4-10(24)26-7-12(17,18)14(21,22)13(19,20)11(15)16/h11H,1,3-7H2,2H3.
What are the key properties of 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 400.26 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-3-enyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91694492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).