4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C12H16F4O4 — CID 91734873

IUPAC4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESC=CCC(C)OC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C12H16F4O4/c1-3-4-8(2)20-10(18)6-5-9(17)19-7-12(15,16)11(13)14/h3,8,11H,1,4-7H2,2H3
InChIKeyAUKJZVQXSHJZAG-UHFFFAOYSA-N
MW300.25 g/mol
LogP2.72
Rot. Bonds9

About 4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate

4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91734873) has the molecular formula C12H16F4O4 and a molecular weight of 300.25 g/mol. Its IUPAC name is 4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91734873
Molecular FormulaC12H16F4O4
Molecular Weight300.25 g/mol
Exact Mass300.10
IUPAC Name4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESC=CCC(C)OC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C12H16F4O4/c1-3-4-8(2)20-10(18)6-5-9(17)19-7-12(15,16)11(13)14/h3,8,11H,1,4-7H2,2H3
InChIKeyAUKJZVQXSHJZAG-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 4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91734873) is 4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is C=CCC(C)OC(=O)CCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is AUKJZVQXSHJZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4O4/c1-3-4-8(2)20-10(18)6-5-9(17)19-7-12(15,16)11(13)14/h3,8,11H,1,4-7H2,2H3.
What are the key properties of 4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate 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 4-O-pent-4-en-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91734873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).