methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate

C9H9F9O2 — CID 155658022

IUPACmethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate
SMILESCOC(=O)C(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9O2/c1-4(5(19)20-2)3-6(10,11)7(12,13)8(14,15)9(16,17)18/h4H,3H2,1-2H3
InChIKeyZHWNODWUPXVGQZ-UHFFFAOYSA-N
MW320.15 g/mol
LogP3.65
Rot. Bonds5

About methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate

methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate (PubChem CID 155658022) has the molecular formula C9H9F9O2 and a molecular weight of 320.15 g/mol. Its IUPAC name is methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate.

Molecular Properties

Compound Namemethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate
PubChem CID155658022
Molecular FormulaC9H9F9O2
Molecular Weight320.15 g/mol
Exact Mass320.05
IUPAC Namemethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate
SMILESCOC(=O)C(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F9O2/c1-4(5(19)20-2)3-6(10,11)7(12,13)8(14,15)9(16,17)18/h4H,3H2,1-2H3
InChIKeyZHWNODWUPXVGQZ-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate with MolForge

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Related Compounds

methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methyldecanoate
CID 155658119
methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935
methyl (2R)-4,4,4-trichloro-2-methylbutanoate
CID 6932681
methyl 4-methoxy-2,4-dimethylpentanoate
CID 22982800
1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate
CID 58426023
2-methyl-3-(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecylsulfanyl)propanamide
CID 88801568
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
ethyl 4,5,5,6,6,7,7,7-octafluoro-2-methyl-4-(trifluoromethyl)heptanoate
CID 155658052
ethyl 2-bromo-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 155658105
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate
CID 153324206
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate?
The IUPAC name of methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate (CID 155658022) is methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate.
What is the SMILES notation for methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate?
The canonical SMILES for methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate is COC(=O)C(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate?
The InChIKey is ZHWNODWUPXVGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F9O2/c1-4(5(19)20-2)3-6(10,11)7(12,13)8(14,15)9(16,17)18/h4H,3H2,1-2H3.
What are the key properties of methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate?
methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate has a molecular weight of 320.15 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-methylheptanoate is sourced from PubChem (CID 155658022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).