5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C12H16F4O4 — CID 91736436

IUPAC5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C12H16F4O4/c1-3-8(2)20-10(18)6-4-5-9(17)19-7-12(15,16)11(13)14/h3,8,11H,1,4-7H2,2H3
InChIKeyVKMWOWBFIOROJH-UHFFFAOYSA-N
MW300.25 g/mol
LogP2.72
Rot. Bonds9

About 5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91736436) has the molecular formula C12H16F4O4 and a molecular weight of 300.25 g/mol. Its IUPAC name is 5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91736436
Molecular FormulaC12H16F4O4
Molecular Weight300.25 g/mol
Exact Mass300.10
IUPAC Name5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C12H16F4O4/c1-3-8(2)20-10(18)6-4-5-9(17)19-7-12(15,16)11(13)14/h3,8,11H,1,4-7H2,2H3
InChIKeyVKMWOWBFIOROJH-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 52.72
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 5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91736436) is 5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is C=CC(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is VKMWOWBFIOROJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4O4/c1-3-8(2)20-10(18)6-4-5-9(17)19-7-12(15,16)11(13)14/h3,8,11H,1,4-7H2,2H3.
What are the key properties of 5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 300.25 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-but-3-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91736436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).