(E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid

C11H11F7O4 — CID 146636057

IUPAC(E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid
SMILESC/C(=C\CC(F)(F)C(F)(F)C(F)(F)F)C(=O)O.C=CC(=O)O
InChIInChI=1S/C8H7F7O2.C3H4O2/c1-4(5(16)17)2-3-6(9,10)7(11,12)8(13,14)15;1-2-3(4)5/h2H,3H2,1H3,(H,16,17);2H,1H2,(H,4,5)/b4-2+;
InChIKeyRFALNFFMZVNGEK-VEELZWTKSA-N
MW340.19 g/mol
LogP3.50
Rot. Bonds5

About (E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid

(E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid (PubChem CID 146636057) has the molecular formula C11H11F7O4 and a molecular weight of 340.19 g/mol. Its IUPAC name is (E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound Name(E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid
PubChem CID146636057
Molecular FormulaC11H11F7O4
Molecular Weight340.19 g/mol
Exact Mass340.05
IUPAC Name(E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid
SMILESC/C(=C\CC(F)(F)C(F)(F)C(F)(F)F)C(=O)O.C=CC(=O)O
InChIInChI=1S/C8H7F7O2.C3H4O2/c1-4(5(16)17)2-3-6(9,10)7(11,12)8(13,14)15;1-2-3(4)5/h2H,3H2,1H3,(H,16,17);2H,1H2,(H,4,5)/b4-2+;
InChIKeyRFALNFFMZVNGEK-VEELZWTKSA-N
XLogP3.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid
CID 57042454
(E)-6,6,7,7,8,8,9,9,9-nonafluoro-2-methylnon-2-enoic acid
CID 87182274
6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid
CID 151426100
5-hydroxy-2-methylhex-2-enoic acid;prop-2-enoic acid
CID 157146247
5-hydroxy-2-methylpent-2-enoic acid;2-methylpent-2-enoic acid;prop-2-enoic acid
CID 173423992
(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
CID 88726203
5,5,6,6,7,7,7-heptafluorohept-1-en-3-one
CID 101061055
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542
(E)-3-amino-2-methylprop-2-enoic acid;prop-2-enoic acid
CID 87880533
(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
CID 87645960
4-fluoro-2-methylbut-2-enoic acid
CID 57003998
CID 158703292
CID 158703292

Frequently Asked Questions

What is the IUPAC name of (E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid?
The IUPAC name of (E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid (CID 146636057) is (E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid.
What is the SMILES notation for (E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid?
The canonical SMILES for (E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid is C/C(=C\CC(F)(F)C(F)(F)C(F)(F)F)C(=O)O.C=CC(=O)O.
What is the InChIKey of (E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid?
The InChIKey is RFALNFFMZVNGEK-VEELZWTKSA-N. The full InChI is InChI=1S/C8H7F7O2.C3H4O2/c1-4(5(16)17)2-3-6(9,10)7(11,12)8(13,14)15;1-2-3(4)5/h2H,3H2,1H3,(H,16,17);2H,1H2,(H,4,5)/b4-2+;.
What are the key properties of (E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid?
(E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid has a molecular weight of 340.19 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 146636057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).