ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate

C11H13F7O2 — CID 174985971

IUPACethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate
SMILESC=C(C(=O)OCC)C(C)(C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F7O2/c1-5-20-7(19)6(2)8(3,4)9(12,13)10(14,15)11(16,17)18/h2,5H2,1,3-4H3
InChIKeySWQQWANSKOXOCF-UHFFFAOYSA-N
MW310.21 g/mol
LogP3.96
Rot. Bonds5

About ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate

ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate (PubChem CID 174985971) has the molecular formula C11H13F7O2 and a molecular weight of 310.21 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate
PubChem CID174985971
Molecular FormulaC11H13F7O2
Molecular Weight310.21 g/mol
Exact Mass310.08
IUPAC Nameethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate
SMILESC=C(C(=O)OCC)C(C)(C)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F7O2/c1-5-20-7(19)6(2)8(3,4)9(12,13)10(14,15)11(16,17)18/h2,5H2,1,3-4H3
InChIKeySWQQWANSKOXOCF-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 53.96
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 ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate (CID 174985971) is ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate is C=C(C(=O)OCC)C(C)(C)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate?
The InChIKey is SWQQWANSKOXOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F7O2/c1-5-20-7(19)6(2)8(3,4)9(12,13)10(14,15)11(16,17)18/h2,5H2,1,3-4H3.
What are the key properties of ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate?
ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate has a molecular weight of 310.21 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,6-heptafluoro-3,3-dimethyl-2-methylidenehexanoate is sourced from PubChem (CID 174985971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).