1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C11H11F7O4 — CID 161115014

IUPAC1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F7O2.C4H6O2/c1-3(2)4(15)16-5(8,6(9,10)11)7(12,13)14;1-3(2)4(5)6/h1H2,2H3;1H2,2H3,(H,5,6)
InChIKeyUKEWCOHYZHMJSK-UHFFFAOYSA-N
MW340.19 g/mol
LogP3.54
Rot. Bonds3

About 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 161115014) has the molecular formula C11H11F7O4 and a molecular weight of 340.19 g/mol. Its IUPAC name is 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID161115014
Molecular FormulaC11H11F7O4
Molecular Weight340.19 g/mol
Exact Mass340.05
IUPAC Name1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F7O2.C4H6O2/c1-3(2)4(15)16-5(8,6(9,10)11)7(12,13)14;1-3(2)4(5)6/h1H2,2H3;1H2,2H3,(H,5,6)
InChIKeyUKEWCOHYZHMJSK-UHFFFAOYSA-N
XLogP3.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl 2-methylprop-2-enoate
CID 87173391
1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-4-yl 2-methylprop-2-enoate
CID 141413005
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid
CID 173154278
(1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate
CID 174727333
2-methylprop-2-enoic acid;(4,4,4-trifluoro-2,3-dimethylbutan-2-yl) 2-methylprop-2-enoate
CID 159858483
2-methylprop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 157277340
(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid
CID 159792951
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
tert-butyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
CID 20615533
5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 59746087
2-methylprop-2-enoic acid;trityl 2-methylprop-2-enoate
CID 157298221
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
CID 172746567

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 161115014) is 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is UKEWCOHYZHMJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F7O2.C4H6O2/c1-3(2)4(15)16-5(8,6(9,10)11)7(12,13)14;1-3(2)4(5)6/h1H2,2H3;1H2,2H3,(H,5,6).
What are the key properties of 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 340.19 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 161115014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).