2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid

C7H6F6O4 — CID 58823596

IUPAC2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid
SMILESC=C(COC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H6F6O4/c1-3(4(14)15)2-17-5(16,6(8,9)10)7(11,12)13/h16H,1-2H2,(H,14,15)
InChIKeyUARQEEGMCGRYCF-UHFFFAOYSA-N
MW268.11 g/mol
LogP1.46
Rot. Bonds4

About 2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid

2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid (PubChem CID 58823596) has the molecular formula C7H6F6O4 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid
PubChem CID58823596
Molecular FormulaC7H6F6O4
Molecular Weight268.11 g/mol
Exact Mass268.02
IUPAC Name2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid
SMILESC=C(COC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H6F6O4/c1-3(4(14)15)2-17-5(16,6(8,9)10)7(11,12)13/h16H,1-2H2,(H,14,15)
InChIKeyUARQEEGMCGRYCF-UHFFFAOYSA-N
XLogP1.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid?
The IUPAC name of 2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid (CID 58823596) is 2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid is C=C(COC(O)(C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid?
The InChIKey is UARQEEGMCGRYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6O4/c1-3(4(14)15)2-17-5(16,6(8,9)10)7(11,12)13/h16H,1-2H2,(H,14,15).
What are the key properties of 2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid?
2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid has a molecular weight of 268.11 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid is sourced from PubChem (CID 58823596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).