methyl 7,8-difluorooctanoate

C9H16F2O2 — CID 88755558

IUPACmethyl 7,8-difluorooctanoate
SMILESCOC(=O)CCCCCC(F)CF
InChIInChI=1S/C9H16F2O2/c1-13-9(12)6-4-2-3-5-8(11)7-10/h8H,2-7H2,1H3
InChIKeyUDSFHKUNEVQVBH-UHFFFAOYSA-N
MW194.22 g/mol
LogP2.42
Rot. Bonds7

About methyl 7,8-difluorooctanoate

methyl 7,8-difluorooctanoate (PubChem CID 88755558) has the molecular formula C9H16F2O2 and a molecular weight of 194.22 g/mol. Its IUPAC name is methyl 7,8-difluorooctanoate.

Molecular Properties

Compound Namemethyl 7,8-difluorooctanoate
PubChem CID88755558
Molecular FormulaC9H16F2O2
Molecular Weight194.22 g/mol
Exact Mass194.11
IUPAC Namemethyl 7,8-difluorooctanoate
SMILESCOC(=O)CCCCCC(F)CF
InChIInChI=1S/C9H16F2O2/c1-13-9(12)6-4-2-3-5-8(11)7-10/h8H,2-7H2,1H3
InChIKeyUDSFHKUNEVQVBH-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 52.42
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 11,11-difluoroundecanoate
CID 121008047
methyl (5S)-5-fluorooctadecanoate
CID 102586214
dimethyl tricosanedioate
CID 12632762
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl 21-methyldocosanoate
CID 14178788
methyl 18-fluorooctadecanoate
CID 10034
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 9-hydroxydecanoate
CID 530430
methyl 14-hydroxypentadecanoate
CID 13111893

Frequently Asked Questions

What is the IUPAC name of methyl 7,8-difluorooctanoate?
The IUPAC name of methyl 7,8-difluorooctanoate (CID 88755558) is methyl 7,8-difluorooctanoate.
What is the SMILES notation for methyl 7,8-difluorooctanoate?
The canonical SMILES for methyl 7,8-difluorooctanoate is COC(=O)CCCCCC(F)CF.
What is the InChIKey of methyl 7,8-difluorooctanoate?
The InChIKey is UDSFHKUNEVQVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O2/c1-13-9(12)6-4-2-3-5-8(11)7-10/h8H,2-7H2,1H3.
What are the key properties of methyl 7,8-difluorooctanoate?
methyl 7,8-difluorooctanoate has a molecular weight of 194.22 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,8-difluorooctanoate is sourced from PubChem (CID 88755558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).