2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate

C21H36O5 — CID 87824901

IUPAC2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OOCC(O)CO
InChIInChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)26-25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-
InChIKeyFUWLMYGSYJMVNS-PDBXOOCHSA-N
MW368.51 g/mol
LogP4.40
Rot. Bonds17

About 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate

2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate (PubChem CID 87824901) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate
PubChem CID87824901
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OOCC(O)CO
InChIInChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)26-25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-
InChIKeyFUWLMYGSYJMVNS-PDBXOOCHSA-N
XLogP4.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.40
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl (9Z,12Z)-hexadeca-9,12-dienoate
CID 138276528
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
2,3-dihydroxypropyl (9Z,12Z)-heptadeca-9,12-dienoate
CID 138225175
2,3-dihydroxypropyl octadecaneperoxoate
CID 54140450
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 165415708
1,3-dihydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 11674746
[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate
CID 131801797
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 131801731
[(2R)-2,3-dihydroxypropyl] (6Z,11Z,14Z)-icosa-6,11,14-trienoate
CID 95049181
[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate
CID 131801795
[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801977
[(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 131801992

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate?
The IUPAC name of 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate (CID 87824901) is 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate.
What is the SMILES notation for 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate?
The canonical SMILES for 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OOCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate?
The InChIKey is FUWLMYGSYJMVNS-PDBXOOCHSA-N. The full InChI is InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)26-25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-.
What are the key properties of 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate?
2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate has a molecular weight of 368.51 g/mol, XLogP of 4.40, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trieneperoxoate is sourced from PubChem (CID 87824901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).