2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid

C7H5F5O4 — CID 151447606

IUPAC2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid
SMILESCC=C(C(=O)O)C(=O)OC(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F5O4/c1-2-3(4(13)14)5(15)16-7(11,12)6(8,9)10/h2H,1H3,(H,13,14)
InChIKeyPFUXMZHANSDNGW-UHFFFAOYSA-N
MW248.10 g/mol
LogP1.72
Rot. Bonds3

About 2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid

2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid (PubChem CID 151447606) has the molecular formula C7H5F5O4 and a molecular weight of 248.10 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid
PubChem CID151447606
Molecular FormulaC7H5F5O4
Molecular Weight248.10 g/mol
Exact Mass248.01
IUPAC Name2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid
SMILESCC=C(C(=O)O)C(=O)OC(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F5O4/c1-2-3(4(13)14)5(15)16-7(11,12)6(8,9)10/h2H,1H3,(H,13,14)
InChIKeyPFUXMZHANSDNGW-UHFFFAOYSA-N
XLogP1.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethylidenepropanedioic acid
CID 15930801
bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate
CID 87522002
(1,1,2,2-tetrafluoro-2-hydroxyethyl) 2-methylbut-2-enoate
CID 173263422
difluoromethyl 1,1,2,2,2-pentafluoroethyl carbonate
CID 140587327
1,1,2,2,2-pentafluoroethoxycarbonyl formate
CID 174676500
bis(1,1,2,2,2-pentafluoroethyl) carbonate;ethyl 1,1,2,2,2-pentafluoroethyl carbonate
CID 161279187
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate
CID 175049393
1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate
CID 175534100
(E)-2-prop-1-en-2-ylbut-2-enoic acid
CID 89227365
(2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid
CID 154666909
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 161115014
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate
CID 175381852

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid?
The IUPAC name of 2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid (CID 151447606) is 2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid.
What is the SMILES notation for 2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid?
The canonical SMILES for 2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid is CC=C(C(=O)O)C(=O)OC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid?
The InChIKey is PFUXMZHANSDNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F5O4/c1-2-3(4(13)14)5(15)16-7(11,12)6(8,9)10/h2H,1H3,(H,13,14).
What are the key properties of 2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid?
2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid has a molecular weight of 248.10 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentafluoroethoxycarbonyl)but-2-enoic acid is sourced from PubChem (CID 151447606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).