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

C21H36O4 — CID 5367328

IUPAC2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)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-
InChIKeyGGJRAQULURVTAJ-PDBXOOCHSA-N
MW352.52 g/mol
LogP4.47
Rot. Bonds16

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

2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 5367328) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID5367328
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)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-
InChIKeyGGJRAQULURVTAJ-PDBXOOCHSA-N
XLogP4.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 5367328) is 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is GGJRAQULURVTAJ-PDBXOOCHSA-N. The full InChI is InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)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-trienoate?
2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 352.52 g/mol, XLogP of 4.47, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 5367328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).