methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate

C17H33FO3 — CID 51042609

IUPACmethyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate
SMILESCCCCCCCCCCCCC[C@H](O)[C@H](F)C(=O)OC
InChIInChI=1S/C17H33FO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(19)16(18)17(20)21-2/h15-16,19H,3-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyMDNGJYCAQRUEID-HOTGVXAUSA-N
MW304.45 g/mol
LogP4.56
Rot. Bonds14

About methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate

methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate (PubChem CID 51042609) has the molecular formula C17H33FO3 and a molecular weight of 304.45 g/mol. Its IUPAC name is methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate
PubChem CID51042609
Molecular FormulaC17H33FO3
Molecular Weight304.45 g/mol
Exact Mass304.24
IUPAC Namemethyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate
SMILESCCCCCCCCCCCCC[C@H](O)[C@H](F)C(=O)OC
InChIInChI=1S/C17H33FO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(19)16(18)17(20)21-2/h15-16,19H,3-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyMDNGJYCAQRUEID-HOTGVXAUSA-N
XLogP4.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.56
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 (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
2-fluoro-3-hydroxytetradecanoic acid
CID 15738774
methyl 2-fluorododecanoate
CID 86171800
methyl (2R)-2-fluorodecanoate
CID 11333185
methyl (2S)-2-hydroxyheptanoate
CID 71444954
methyl 2-undecyltridecanoate
CID 176610383
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate
CID 10675909
methyl (2S)-2-methylnonanoate
CID 12525304
(2S,3S)-3-hydroxy-2-methyloctadecanoic acid
CID 101438178

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate?
The IUPAC name of methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate (CID 51042609) is methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate.
What is the SMILES notation for methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate?
The canonical SMILES for methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate is CCCCCCCCCCCCC[C@H](O)[C@H](F)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate?
The InChIKey is MDNGJYCAQRUEID-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H33FO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(19)16(18)17(20)21-2/h15-16,19H,3-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate?
methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate has a molecular weight of 304.45 g/mol, XLogP of 4.56, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate is sourced from PubChem (CID 51042609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).