methyl (2S,3R)-2,3-dihydroxyoctadecanoate

C19H38O4 — CID 14264411

IUPACmethyl (2S,3R)-2,3-dihydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)OC
InChIInChI=1S/C19H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20)18(21)19(22)23-2/h17-18,20-21H,3-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyZRQLPJAVVZUUBY-MSOLQXFVSA-N
MW330.51 g/mol
LogP4.36
Rot. Bonds16

About methyl (2S,3R)-2,3-dihydroxyoctadecanoate

methyl (2S,3R)-2,3-dihydroxyoctadecanoate (PubChem CID 14264411) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is methyl (2S,3R)-2,3-dihydroxyoctadecanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2,3-dihydroxyoctadecanoate
PubChem CID14264411
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Namemethyl (2S,3R)-2,3-dihydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)OC
InChIInChI=1S/C19H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20)18(21)19(22)23-2/h17-18,20-21H,3-16H2,1-2H3/t17-,18+/m1/s1
InChIKeyZRQLPJAVVZUUBY-MSOLQXFVSA-N
XLogP4.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glyceryl 1-monooctanoate
CID 3033877
Monostearin
CID 24699
Propylene Glycol Monostearate
CID 14878
1-Decanoylglycerol
CID 92926
Glyceryl Myristate
CID 79050
Monolaurin
CID 14871
2-Palmitoylglycerol
CID 123409
1,3-Dipalmitin
CID 68149
1-Monopalmitin
CID 14900
1-Palmitoyl-sn-glycerol
CID 3084463
Glyceryl Arachidate
CID 3246944
Glyceryl 1,3-distearate
CID 101269

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2,3-dihydroxyoctadecanoate?
The IUPAC name of methyl (2S,3R)-2,3-dihydroxyoctadecanoate (CID 14264411) is methyl (2S,3R)-2,3-dihydroxyoctadecanoate.
What is the SMILES notation for methyl (2S,3R)-2,3-dihydroxyoctadecanoate?
The canonical SMILES for methyl (2S,3R)-2,3-dihydroxyoctadecanoate is CCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2,3-dihydroxyoctadecanoate?
The InChIKey is ZRQLPJAVVZUUBY-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20)18(21)19(22)23-2/h17-18,20-21H,3-16H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of methyl (2S,3R)-2,3-dihydroxyoctadecanoate?
methyl (2S,3R)-2,3-dihydroxyoctadecanoate has a molecular weight of 330.51 g/mol, XLogP of 4.36, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2,3-dihydroxyoctadecanoate is sourced from PubChem (CID 14264411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).