ethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate

C6H4F6O3 — CID 22116732

IUPACethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate
SMILESC=COC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O3/c1-2-14-4(13)15-3(5(7,8)9)6(10,11)12/h2-3H,1H2
InChIKeyMBKCUZWFWVBTRD-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.78
Rot. Bonds2

About ethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate

ethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate (PubChem CID 22116732) has the molecular formula C6H4F6O3 and a molecular weight of 238.08 g/mol. Its IUPAC name is ethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate.

Molecular Properties

Compound Nameethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate
PubChem CID22116732
Molecular FormulaC6H4F6O3
Molecular Weight238.08 g/mol
Exact Mass238.01
IUPAC Nameethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate
SMILESC=COC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O3/c1-2-14-4(13)15-3(5(7,8)9)6(10,11)12/h2-3H,1H2
InChIKeyMBKCUZWFWVBTRD-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate?
The IUPAC name of ethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate (CID 22116732) is ethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate.
What is the SMILES notation for ethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate?
The canonical SMILES for ethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate is C=COC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate?
The InChIKey is MBKCUZWFWVBTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O3/c1-2-14-4(13)15-3(5(7,8)9)6(10,11)12/h2-3H,1H2.
What are the key properties of ethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate?
ethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate has a molecular weight of 238.08 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 1,1,1,3,3,3-hexafluoropropan-2-yl carbonate is sourced from PubChem (CID 22116732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).