1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C21H36O4 — CID 141021320

IUPAC1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(O)(O)CC
InChIInChI=1S/C21H36O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)25-21(23,24)4-2/h5-6,8-9,11-12,23-24H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-
InChIKeyZIQMWPPFGKUAAG-AGRJPVHOSA-N
MW352.52 g/mol
LogP5.17
Rot. Bonds15

About 1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 141021320) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID141021320
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(O)(O)CC
InChIInChI=1S/C21H36O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)25-21(23,24)4-2/h5-6,8-9,11-12,23-24H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-
InChIKeyZIQMWPPFGKUAAG-AGRJPVHOSA-N
XLogP5.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate with MolForge

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Related Compounds

methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl dodeca-6,9-dienoate
CID 123311078
carboxy (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 174605194
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
CID 87697644
CID 87697644
[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552666
[2-hydroxy-2-(octanoyloxymethyl)-3-oxoicosa-11,14,17-trienyl] octanoate
CID 90916326
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
icosa-8,14,17-trienoic acid
CID 54189424

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of 1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 141021320) is 1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for 1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for 1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(O)(O)CC.
What is the InChIKey of 1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is ZIQMWPPFGKUAAG-AGRJPVHOSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)25-21(23,24)4-2/h5-6,8-9,11-12,23-24H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-.
What are the key properties of 1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 352.52 g/mol, XLogP of 5.17, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 141021320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).