methyl (5S)-5-fluorooctadecanoate

C19H37FO2 — CID 102586214

IUPACmethyl (5S)-5-fluorooctadecanoate
SMILESCCCCCCCCCCCCC[C@H](F)CCCC(=O)OC
InChIInChI=1S/C19H37FO2/c1-3-4-5-6-7-8-9-10-11-12-13-15-18(20)16-14-17-19(21)22-2/h18H,3-17H2,1-2H3/t18-/m0/s1
InChIKeyFQHOJHUEEFNASK-SFHVURJKSA-N
MW316.50 g/mol
LogP6.37
Rot. Bonds16

About methyl (5S)-5-fluorooctadecanoate

methyl (5S)-5-fluorooctadecanoate (PubChem CID 102586214) has the molecular formula C19H37FO2 and a molecular weight of 316.50 g/mol. Its IUPAC name is methyl (5S)-5-fluorooctadecanoate.

Molecular Properties

Compound Namemethyl (5S)-5-fluorooctadecanoate
PubChem CID102586214
Molecular FormulaC19H37FO2
Molecular Weight316.50 g/mol
Exact Mass316.28
IUPAC Namemethyl (5S)-5-fluorooctadecanoate
SMILESCCCCCCCCCCCCC[C@H](F)CCCC(=O)OC
InChIInChI=1S/C19H37FO2/c1-3-4-5-6-7-8-9-10-11-12-13-15-18(20)16-14-17-19(21)22-2/h18H,3-17H2,1-2H3/t18-/m0/s1
InChIKeyFQHOJHUEEFNASK-SFHVURJKSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.50
LogP ≤ 56.37
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 3-fluorononanoate
CID 57115724
methyl 7,8-difluorooctanoate
CID 88755558
methyl 11,11-difluoroundecanoate
CID 121008047
methyl (E,12R)-12-fluorooctadec-9-enoate
CID 177494328
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate
CID 10675909
methyl 7-methyldodecanoate
CID 162457531
methyl 8-hydroxyhexadecanoate
CID 11323641

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-fluorooctadecanoate?
The IUPAC name of methyl (5S)-5-fluorooctadecanoate (CID 102586214) is methyl (5S)-5-fluorooctadecanoate.
What is the SMILES notation for methyl (5S)-5-fluorooctadecanoate?
The canonical SMILES for methyl (5S)-5-fluorooctadecanoate is CCCCCCCCCCCCC[C@H](F)CCCC(=O)OC.
What is the InChIKey of methyl (5S)-5-fluorooctadecanoate?
The InChIKey is FQHOJHUEEFNASK-SFHVURJKSA-N. The full InChI is InChI=1S/C19H37FO2/c1-3-4-5-6-7-8-9-10-11-12-13-15-18(20)16-14-17-19(21)22-2/h18H,3-17H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (5S)-5-fluorooctadecanoate?
methyl (5S)-5-fluorooctadecanoate has a molecular weight of 316.50 g/mol, XLogP of 6.37, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-fluorooctadecanoate is sourced from PubChem (CID 102586214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).