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

C12H16F4O4 — CID 91694653

IUPAC1-O-pent-4-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C12H16F4O4/c1-2-3-4-7-19-9(17)5-6-10(18)20-8-12(15,16)11(13)14/h2,11H,1,3-8H2
InChIKeyNWBQQCWQILMFOZ-UHFFFAOYSA-N
MW300.25 g/mol
LogP2.72
Rot. Bonds10

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

1-O-pent-4-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91694653) has the molecular formula C12H16F4O4 and a molecular weight of 300.25 g/mol. Its IUPAC name is 1-O-pent-4-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-pent-4-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91694653
Molecular FormulaC12H16F4O4
Molecular Weight300.25 g/mol
Exact Mass300.10
IUPAC Name1-O-pent-4-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C12H16F4O4/c1-2-3-4-7-19-9(17)5-6-10(18)20-8-12(15,16)11(13)14/h2,11H,1,3-8H2
InChIKeyNWBQQCWQILMFOZ-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pent-4-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 1-O-pent-4-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91694653) is 1-O-pent-4-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-pent-4-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 1-O-pent-4-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is C=CCCCOC(=O)CCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-pent-4-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is NWBQQCWQILMFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4O4/c1-2-3-4-7-19-9(17)5-6-10(18)20-8-12(15,16)11(13)14/h2,11H,1,3-8H2.
What are the key properties of 1-O-pent-4-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
1-O-pent-4-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 300.25 g/mol, XLogP of 2.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pent-4-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91694653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).