methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate

C17H14F10O3 — CID 12696875

IUPACmethyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H14F10O3/c1-7-5-8(2)10(9(3)6-7)11(28)13(18,19)15(22,23)17(26,27)16(24,25)14(20,21)12(29)30-4/h5-6H,1-4H3
InChIKeyBRDALAGBSOKOEN-UHFFFAOYSA-N
MW456.28 g/mol
LogP5.14
Rot. Bonds7

About methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate

methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate (PubChem CID 12696875) has the molecular formula C17H14F10O3 and a molecular weight of 456.28 g/mol. Its IUPAC name is methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate.

Molecular Properties

Compound Namemethyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate
PubChem CID12696875
Molecular FormulaC17H14F10O3
Molecular Weight456.28 g/mol
Exact Mass456.08
IUPAC Namemethyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H14F10O3/c1-7-5-8(2)10(9(3)6-7)11(28)13(18,19)15(22,23)17(26,27)16(24,25)14(20,21)12(29)30-4/h5-6H,1-4H3
InChIKeyBRDALAGBSOKOEN-UHFFFAOYSA-N
XLogP5.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.28
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate?
The IUPAC name of methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate (CID 12696875) is methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate.
What is the SMILES notation for methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate?
The canonical SMILES for methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate is COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate?
The InChIKey is BRDALAGBSOKOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F10O3/c1-7-5-8(2)10(9(3)6-7)11(28)13(18,19)15(22,23)17(26,27)16(24,25)14(20,21)12(29)30-4/h5-6H,1-4H3.
What are the key properties of methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate?
methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate has a molecular weight of 456.28 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate is sourced from PubChem (CID 12696875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).