acetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate

C8H7F7O4 — CID 174733583

IUPACacetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC=COC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(=O)O
InChIInChI=1S/C6H3F7O2.C2H4O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13;1-2(3)4/h2H,1H2;1H3,(H,3,4)
InChIKeyRZCRJCLTAPIPFH-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.60
Rot. Bonds3

About acetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate

acetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 174733583) has the molecular formula C8H7F7O4 and a molecular weight of 300.13 g/mol. Its IUPAC name is acetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Nameacetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID174733583
Molecular FormulaC8H7F7O4
Molecular Weight300.13 g/mol
Exact Mass300.02
IUPAC Nameacetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC=COC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(=O)O
InChIInChI=1S/C6H3F7O2.C2H4O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13;1-2(3)4/h2H,1H2;1H3,(H,3,4)
InChIKeyRZCRJCLTAPIPFH-UHFFFAOYSA-N
XLogP2.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 520749
acetic acid;ethenyl 2,2-dimethylpropanoate
CID 162337931
tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 15613838
ethenyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate
CID 174856325
1-ethenoxy-1,1,2,2,3,3,3-heptafluoropropane;2-methylprop-2-enoic acid
CID 159920783
carbonofluoridic acid;ethenyl acetate
CID 157176220
ethene;ethenyl 2,2-dimethylpropanoate
CID 159810443
(Z)-5,5,6,6,7,7,7-heptafluoro-4-hydroxyhept-3-en-2-one
CID 12951193
ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 162534330
bis((Z)-but-2-enedioic acid);ethenyl acetate
CID 172778933
(2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 156768944
acetic acid;acetyl acetate;ethenyl acetate
CID 158501483

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of acetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 174733583) is acetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for acetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for acetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate is C=COC(=O)C(F)(F)C(F)(F)C(F)(F)F.CC(=O)O.
What is the InChIKey of acetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is RZCRJCLTAPIPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F7O2.C2H4O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13;1-2(3)4/h2H,1H2;1H3,(H,3,4).
What are the key properties of acetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate?
acetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 300.13 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 174733583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).