methyl 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate

C7H5F7O2 — CID 19761983

IUPACmethyl 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate
SMILESC=C(C(=O)OC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F7O2/c1-3(4(15)16-2)5(8,9)6(10,11)7(12,13)14/h1H2,2H3
InChIKeyNFFAJAXUURKUOA-UHFFFAOYSA-N
MW254.10 g/mol
LogP2.55
Rot. Bonds3

About methyl 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate

methyl 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate (PubChem CID 19761983) has the molecular formula C7H5F7O2 and a molecular weight of 254.10 g/mol. Its IUPAC name is methyl 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate.

Molecular Properties

Compound Namemethyl 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate
PubChem CID19761983
Molecular FormulaC7H5F7O2
Molecular Weight254.10 g/mol
Exact Mass254.02
IUPAC Namemethyl 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate
SMILESC=C(C(=O)OC)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F7O2/c1-3(4(15)16-2)5(8,9)6(10,11)7(12,13)14/h1H2,2H3
InChIKeyNFFAJAXUURKUOA-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 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate?
The IUPAC name of methyl 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate (CID 19761983) is methyl 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate.
What is the SMILES notation for methyl 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate?
The canonical SMILES for methyl 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate is C=C(C(=O)OC)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate?
The InChIKey is NFFAJAXUURKUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F7O2/c1-3(4(15)16-2)5(8,9)6(10,11)7(12,13)14/h1H2,2H3.
What are the key properties of methyl 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate?
methyl 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate 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 3,3,4,4,5,5,5-heptafluoro-2-methylidenepentanoate is sourced from PubChem (CID 19761983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).