methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate

C11H9F13O3 — CID 155658145

IUPACmethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate
SMILESCOC(=O)C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F13O3/c1-5(26,4(25)27-2)3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h26H,3H2,1-2H3
InChIKeyCDFFTPJXBYZPFL-UHFFFAOYSA-N
MW436.16 g/mol
LogP4.04
Rot. Bonds7

About methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate

methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate (PubChem CID 155658145) has the molecular formula C11H9F13O3 and a molecular weight of 436.16 g/mol. Its IUPAC name is methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate.

Molecular Properties

Compound Namemethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate
PubChem CID155658145
Molecular FormulaC11H9F13O3
Molecular Weight436.16 g/mol
Exact Mass436.03
IUPAC Namemethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate
SMILESCOC(=O)C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F13O3/c1-5(26,4(25)27-2)3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h26H,3H2,1-2H3
InChIKeyCDFFTPJXBYZPFL-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.16
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate with MolForge

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Launch Full Analysis

Related Compounds

(2-propan-2-yl-2-adamantyl) 4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxy-2-methyloctanoate
CID 162347303
tert-butyl 4,4,5,5,5-pentafluoro-2-hydroxy-2-methylpentanoate
CID 162347615
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-tricosafluoro-13,13-dimethyltetradecane
CID 167303631
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
CID 46945110
2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate
CID 58881419
ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate
CID 153324107
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methyldecanoate
CID 155658119
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)acetamide
CID 140506474
dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate
CID 100924568
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodo-10-methylundecane
CID 151423454
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate
CID 58937695
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate?
The IUPAC name of methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate (CID 155658145) is methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate.
What is the SMILES notation for methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate?
The canonical SMILES for methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate is COC(=O)C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate?
The InChIKey is CDFFTPJXBYZPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F13O3/c1-5(26,4(25)27-2)3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h26H,3H2,1-2H3.
What are the key properties of methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate?
methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate has a molecular weight of 436.16 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate is sourced from PubChem (CID 155658145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).