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

C20H40O4 — CID 10882494

IUPACethyl (2S,3R)-2,3-dihydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)OCC
InChIInChI=1S/C20H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)19(22)20(23)24-4-2/h18-19,21-22H,3-17H2,1-2H3/t18-,19+/m1/s1
InChIKeyPLQPHWGIPHPMOY-MOPGFXCFSA-N
MW344.54 g/mol
LogP4.75
Rot. Bonds17

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

ethyl (2S,3R)-2,3-dihydroxyoctadecanoate (PubChem CID 10882494) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is ethyl (2S,3R)-2,3-dihydroxyoctadecanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2,3-dihydroxyoctadecanoate
PubChem CID10882494
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Nameethyl (2S,3R)-2,3-dihydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)OCC
InChIInChI=1S/C20H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)19(22)20(23)24-4-2/h18-19,21-22H,3-17H2,1-2H3/t18-,19+/m1/s1
InChIKeyPLQPHWGIPHPMOY-MOPGFXCFSA-N
XLogP4.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.75
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
Diglycol monostearate
CID 7788
Diethylene glycol monolaurate
CID 67330

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2,3-dihydroxyoctadecanoate?
The IUPAC name of ethyl (2S,3R)-2,3-dihydroxyoctadecanoate (CID 10882494) is ethyl (2S,3R)-2,3-dihydroxyoctadecanoate.
What is the SMILES notation for ethyl (2S,3R)-2,3-dihydroxyoctadecanoate?
The canonical SMILES for ethyl (2S,3R)-2,3-dihydroxyoctadecanoate is CCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)OCC.
What is the InChIKey of ethyl (2S,3R)-2,3-dihydroxyoctadecanoate?
The InChIKey is PLQPHWGIPHPMOY-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)19(22)20(23)24-4-2/h18-19,21-22H,3-17H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of ethyl (2S,3R)-2,3-dihydroxyoctadecanoate?
ethyl (2S,3R)-2,3-dihydroxyoctadecanoate has a molecular weight of 344.54 g/mol, XLogP of 4.75, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2,3-dihydroxyoctadecanoate is sourced from PubChem (CID 10882494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).