methyl 11,11-difluoroundecanoate

C12H22F2O2 — CID 121008047

IUPACmethyl 11,11-difluoroundecanoate
SMILESCOC(=O)CCCCCCCCCC(F)F
InChIInChI=1S/C12H22F2O2/c1-16-12(15)10-8-6-4-2-3-5-7-9-11(13)14/h11H,2-10H2,1H3
InChIKeyXTQGHCYXTSCYER-UHFFFAOYSA-N
MW236.30 g/mol
LogP3.94
Rot. Bonds10

About methyl 11,11-difluoroundecanoate

methyl 11,11-difluoroundecanoate (PubChem CID 121008047) has the molecular formula C12H22F2O2 and a molecular weight of 236.30 g/mol. Its IUPAC name is methyl 11,11-difluoroundecanoate.

Molecular Properties

Compound Namemethyl 11,11-difluoroundecanoate
PubChem CID121008047
Molecular FormulaC12H22F2O2
Molecular Weight236.30 g/mol
Exact Mass236.16
IUPAC Namemethyl 11,11-difluoroundecanoate
SMILESCOC(=O)CCCCCCCCCC(F)F
InChIInChI=1S/C12H22F2O2/c1-16-12(15)10-8-6-4-2-3-5-7-9-11(13)14/h11H,2-10H2,1H3
InChIKeyXTQGHCYXTSCYER-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (10R)-10-fluorooctadecanoate
CID 10686921
methyl 7,8-difluorooctanoate
CID 88755558
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl (5S)-5-fluorooctadecanoate
CID 102586214
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl 21-methyldocosanoate
CID 14178788
methyl 18-propylhenicosanoate
CID 546011
methyl 11-methyltridecanoate
CID 14122942
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 23-methylpentacosanoate
CID 15047975

Frequently Asked Questions

What is the IUPAC name of methyl 11,11-difluoroundecanoate?
The IUPAC name of methyl 11,11-difluoroundecanoate (CID 121008047) is methyl 11,11-difluoroundecanoate.
What is the SMILES notation for methyl 11,11-difluoroundecanoate?
The canonical SMILES for methyl 11,11-difluoroundecanoate is COC(=O)CCCCCCCCCC(F)F.
What is the InChIKey of methyl 11,11-difluoroundecanoate?
The InChIKey is XTQGHCYXTSCYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2/c1-16-12(15)10-8-6-4-2-3-5-7-9-11(13)14/h11H,2-10H2,1H3.
What are the key properties of methyl 11,11-difluoroundecanoate?
methyl 11,11-difluoroundecanoate has a molecular weight of 236.30 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11,11-difluoroundecanoate is sourced from PubChem (CID 121008047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).