4-O-cyclopentyl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C12H16F4O4 — CID 91734956

IUPAC4-O-cyclopentyl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OC1CCCC1)OCC(F)(F)C(F)F
InChIInChI=1S/C12H16F4O4/c13-11(14)12(15,16)7-19-9(17)5-6-10(18)20-8-3-1-2-4-8/h8,11H,1-7H2
InChIKeyJEMHMPXMXVVNOB-UHFFFAOYSA-N
MW300.25 g/mol
LogP2.70
Rot. Bonds7

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

4-O-cyclopentyl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91734956) has the molecular formula C12H16F4O4 and a molecular weight of 300.25 g/mol. Its IUPAC name is 4-O-cyclopentyl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name4-O-cyclopentyl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91734956
Molecular FormulaC12H16F4O4
Molecular Weight300.25 g/mol
Exact Mass300.10
IUPAC Name4-O-cyclopentyl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESO=C(CCC(=O)OC1CCCC1)OCC(F)(F)C(F)F
InChIInChI=1S/C12H16F4O4/c13-11(14)12(15,16)7-19-9(17)5-6-10(18)20-8-3-1-2-4-8/h8,11H,1-7H2
InChIKeyJEMHMPXMXVVNOB-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-O-cyclopentyl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 4-O-cyclopentyl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91734956) is 4-O-cyclopentyl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 4-O-cyclopentyl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 4-O-cyclopentyl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is O=C(CCC(=O)OC1CCCC1)OCC(F)(F)C(F)F.
What is the InChIKey of 4-O-cyclopentyl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is JEMHMPXMXVVNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4O4/c13-11(14)12(15,16)7-19-9(17)5-6-10(18)20-8-3-1-2-4-8/h8,11H,1-7H2.
What are the key properties of 4-O-cyclopentyl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
4-O-cyclopentyl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 300.25 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-cyclopentyl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91734956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).