methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate

C19H37FO3 — CID 10675909

IUPACmethyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate
SMILESCCCCCCCC[C@H](F)[C@@H](O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H37FO3/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h17-18,21H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyNAXPJAJBDYXXHC-ROUUACIJSA-N
MW332.50 g/mol
LogP5.34
Rot. Bonds16

About methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate

methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate (PubChem CID 10675909) has the molecular formula C19H37FO3 and a molecular weight of 332.50 g/mol. Its IUPAC name is methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate.

Molecular Properties

Compound Namemethyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate
PubChem CID10675909
Molecular FormulaC19H37FO3
Molecular Weight332.50 g/mol
Exact Mass332.27
IUPAC Namemethyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate
SMILESCCCCCCCC[C@H](F)[C@@H](O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H37FO3/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h17-18,21H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyNAXPJAJBDYXXHC-ROUUACIJSA-N
XLogP5.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl (10R)-10-fluorooctadecanoate
CID 10686921
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl (5S)-5-fluorooctadecanoate
CID 102586214
methyl (12R)-9,10,12-trihydroxyoctadecanoate
CID 164820863
methyl 11,11-difluoroundecanoate
CID 121008047
methyl heptanoate
CID 7826
methyl heptadecanoate
CID 15609

Frequently Asked Questions

What is the IUPAC name of methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate?
The IUPAC name of methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate (CID 10675909) is methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate.
What is the SMILES notation for methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate?
The canonical SMILES for methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate is CCCCCCCC[C@H](F)[C@@H](O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate?
The InChIKey is NAXPJAJBDYXXHC-ROUUACIJSA-N. The full InChI is InChI=1S/C19H37FO3/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h17-18,21H,3-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate?
methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate has a molecular weight of 332.50 g/mol, XLogP of 5.34, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate is sourced from PubChem (CID 10675909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).