[2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate

C23H44O5 — CID 53260300

IUPAC[2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COCCO
InChIInChI=1S/C23H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)28-21-22(25)20-27-19-18-24/h9-10,22,24-25H,2-8,11-21H2,1H3/b10-9+
InChIKeyVLUCSCDQBYGJKY-MDZDMXLPSA-N
MW400.60 g/mol
LogP4.94
Rot. Bonds21

About [2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate

[2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate (PubChem CID 53260300) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is [2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate
PubChem CID53260300
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name[2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COCCO
InChIInChI=1S/C23H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)28-21-22(25)20-27-19-18-24/h9-10,22,24-25H,2-8,11-21H2,1H3/b10-9+
InChIKeyVLUCSCDQBYGJKY-MDZDMXLPSA-N
XLogP4.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (Z)-hexadec-7-enoate
CID 131801715
[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 99937659
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate?
The IUPAC name of [2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate (CID 53260300) is [2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate.
What is the SMILES notation for [2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate?
The canonical SMILES for [2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COCCO.
What is the InChIKey of [2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate?
The InChIKey is VLUCSCDQBYGJKY-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)28-21-22(25)20-27-19-18-24/h9-10,22,24-25H,2-8,11-21H2,1H3/b10-9+.
What are the key properties of [2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate?
[2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate has a molecular weight of 400.60 g/mol, XLogP of 4.94, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate is sourced from PubChem (CID 53260300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).