methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate

C8H7F7O2 — CID 13173754

IUPACmethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate
SMILESC=C(CC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H7F7O2/c1-4(5(16)17-2)3-6(9,10)7(11,12)8(13,14)15/h1,3H2,2H3
InChIKeyKMRYZJJLWTVVHQ-UHFFFAOYSA-N
MW268.13 g/mol
LogP2.94
Rot. Bonds4

About methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate

methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate (PubChem CID 13173754) has the molecular formula C8H7F7O2 and a molecular weight of 268.13 g/mol. Its IUPAC name is methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate.

Molecular Properties

Compound Namemethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate
PubChem CID13173754
Molecular FormulaC8H7F7O2
Molecular Weight268.13 g/mol
Exact Mass268.03
IUPAC Namemethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate
SMILESC=C(CC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H7F7O2/c1-4(5(16)17-2)3-6(9,10)7(11,12)8(13,14)15/h1,3H2,2H3
InChIKeyKMRYZJJLWTVVHQ-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 52.94
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-heptafluoro-2-methylidenehexanoate?
The IUPAC name of methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate (CID 13173754) is methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate.
What is the SMILES notation for methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate?
The canonical SMILES for methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate is C=C(CC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate?
The InChIKey is KMRYZJJLWTVVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F7O2/c1-4(5(16)17-2)3-6(9,10)7(11,12)8(13,14)15/h1,3H2,2H3.
What are the key properties of methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate?
methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate has a molecular weight of 268.13 g/mol, XLogP of 2.94, 4 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-heptafluoro-2-methylidenehexanoate is sourced from PubChem (CID 13173754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).