methyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate

C7H5F7O2 — CID 71420998

IUPACmethyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate
SMILESCOC(=O)C=CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F7O2/c1-16-4(15)2-3-5(8,9)6(10,11)7(12,13)14/h2-3H,1H3
InChIKeyRZGXSYUEDNRGNQ-UHFFFAOYSA-N
MW254.10 g/mol
LogP2.55
Rot. Bonds3

About methyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate

methyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate (PubChem CID 71420998) has the molecular formula C7H5F7O2 and a molecular weight of 254.10 g/mol. Its IUPAC name is methyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate.

Molecular Properties

Compound Namemethyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate
PubChem CID71420998
Molecular FormulaC7H5F7O2
Molecular Weight254.10 g/mol
Exact Mass254.02
IUPAC Namemethyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate
SMILESCOC(=O)C=CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F7O2/c1-16-4(15)2-3-5(8,9)6(10,11)7(12,13)14/h2-3H,1H3
InChIKeyRZGXSYUEDNRGNQ-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.10
LogP ≤ 52.55
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate?
The IUPAC name of methyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate (CID 71420998) is methyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate.
What is the SMILES notation for methyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate?
The canonical SMILES for methyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate is COC(=O)C=CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate?
The InChIKey is RZGXSYUEDNRGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F7O2/c1-16-4(15)2-3-5(8,9)6(10,11)7(12,13)14/h2-3H,1H3.
What are the key properties of methyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate?
methyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate has a molecular weight of 254.10 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate is sourced from PubChem (CID 71420998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).