1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C12H16F4O5 — CID 91695630

IUPAC1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)OCC1CCCO1
InChIInChI=1S/C12H16F4O5/c13-11(14)12(15,16)7-21-10(18)4-3-9(17)20-6-8-2-1-5-19-8/h8,11H,1-7H2
InChIKeyFCJWMEWJVUWCGH-UHFFFAOYSA-N
MW316.25 g/mol
LogP1.93
Rot. Bonds8

About 1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91695630) has the molecular formula C12H16F4O5 and a molecular weight of 316.25 g/mol. Its IUPAC name is 1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91695630
Molecular FormulaC12H16F4O5
Molecular Weight316.25 g/mol
Exact Mass316.09
IUPAC Name1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)F)OCC1CCCO1
InChIInChI=1S/C12H16F4O5/c13-11(14)12(15,16)7-21-10(18)4-3-9(17)20-6-8-2-1-5-19-8/h8,11H,1-7H2
InChIKeyFCJWMEWJVUWCGH-UHFFFAOYSA-N
XLogP1.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91695630) is 1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is O=C(CCC(=O)OCC(F)(F)C(F)F)OCC1CCCO1.
What is the InChIKey of 1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is FCJWMEWJVUWCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4O5/c13-11(14)12(15,16)7-21-10(18)4-3-9(17)20-6-8-2-1-5-19-8/h8,11H,1-7H2.
What are the key properties of 1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 316.25 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(oxolan-2-ylmethyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91695630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).