5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate

C13H17F5O3 — CID 91004129

IUPAC5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate
SMILESC=C(CC(=O)OCCCCC(F)(F)C(F)(F)F)C(=O)CC
InChIInChI=1S/C13H17F5O3/c1-3-10(19)9(2)8-11(20)21-7-5-4-6-12(14,15)13(16,17)18/h2-8H2,1H3
InChIKeyJYGRTCVFHKJKBQ-UHFFFAOYSA-N
MW316.27 g/mol
LogP3.82
Rot. Bonds9

About 5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate

5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate (PubChem CID 91004129) has the molecular formula C13H17F5O3 and a molecular weight of 316.27 g/mol. Its IUPAC name is 5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate.

Molecular Properties

Compound Name5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate
PubChem CID91004129
Molecular FormulaC13H17F5O3
Molecular Weight316.27 g/mol
Exact Mass316.11
IUPAC Name5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate
SMILESC=C(CC(=O)OCCCCC(F)(F)C(F)(F)F)C(=O)CC
InChIInChI=1S/C13H17F5O3/c1-3-10(19)9(2)8-11(20)21-7-5-4-6-12(14,15)13(16,17)18/h2-8H2,1H3
InChIKeyJYGRTCVFHKJKBQ-UHFFFAOYSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-Methylenehexanoic acid 4,4,5,5,5-pentafluoropentyl ester
CID 101900933
(2,2,3,3-Tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate
CID 89189800
Ethyl 5-methyl-4-oxo-5-hexenoate
CID 13495322
Ethyl 3-methylidene-4-oxohexanoate
CID 59999802
Hexyl 3-methylidene-4-oxopentanoate
CID 157992261

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate?
The IUPAC name of 5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate (CID 91004129) is 5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate.
What is the SMILES notation for 5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate?
The canonical SMILES for 5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate is C=C(CC(=O)OCCCCC(F)(F)C(F)(F)F)C(=O)CC.
What is the InChIKey of 5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate?
The InChIKey is JYGRTCVFHKJKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F5O3/c1-3-10(19)9(2)8-11(20)21-7-5-4-6-12(14,15)13(16,17)18/h2-8H2,1H3.
What are the key properties of 5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate?
5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate has a molecular weight of 316.27 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,6-pentafluorohexyl 3-methylidene-4-oxohexanoate is sourced from PubChem (CID 91004129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).