1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate

C10H9F6O5- — CID 162509327

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate
SMILESC=C(C)C(=O)OCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F6O5/c1-5(2)6(17)20-3-4-21-7(18)8(19,9(11,12)13)10(14,15)16/h1,3-4H2,2H3/q-1
InChIKeyBPMYKLZCIPDIBL-UHFFFAOYSA-N
MW323.17 g/mol
LogP0.87
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate

1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate (PubChem CID 162509327) has the molecular formula C10H9F6O5- and a molecular weight of 323.17 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate
PubChem CID162509327
Molecular FormulaC10H9F6O5-
Molecular Weight323.17 g/mol
Exact Mass323.04
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate
SMILESC=C(C)C(=O)OCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F6O5/c1-5(2)6(17)20-3-4-21-7(18)8(19,9(11,12)13)10(14,15)16/h1,3-4H2,2H3/q-1
InChIKeyBPMYKLZCIPDIBL-UHFFFAOYSA-N
XLogP0.87
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3,3,3-hexafluoro-2-[2-methyl-3-(2-methylprop-2-enoyloxy)propoxy]carbonylpropan-2-olate
CID 162509246
1,1,1,3,3,3-hexafluoro-2-(2-methylprop-2-enoxycarbonyl)propan-2-olate
CID 164845166
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-(2-methylprop-2-enoyloxy)ethyl 3,3,3-trifluoro-2-(2-methylpropanoyloxy)-2-(trifluoromethyl)propanoate
CID 121360429
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
2-(2-methylprop-2-enoyloxy)ethyl 2-chloro-2-methylpropanoate
CID 20815885
2-(3,3,3-trifluoropropanoyloxy)ethyl 2-methylprop-2-enoate
CID 87414433
2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl 2-methylprop-2-enoate
CID 175028750
3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate
CID 88573524
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate (CID 162509327) is 1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate is C=C(C)C(=O)OCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate?
The InChIKey is BPMYKLZCIPDIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6O5/c1-5(2)6(17)20-3-4-21-7(18)8(19,9(11,12)13)10(14,15)16/h1,3-4H2,2H3/q-1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate?
1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate has a molecular weight of 323.17 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate is sourced from PubChem (CID 162509327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).