1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C22H38O3 — CID 158569182

IUPAC1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CC)CO
InChIInChI=1S/C22H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21(4-2)20-23/h5-6,8-9,11-12,21,23H,3-4,7,10,13-20H2,1-2H3/b6-5-,9-8-,12-11-
InChIKeyLGRFDKAAZPLGTB-AGRJPVHOSA-N
MW350.54 g/mol
LogP5.89
Rot. Bonds16

About 1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 158569182) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID158569182
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CC)CO
InChIInChI=1S/C22H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21(4-2)20-23/h5-6,8-9,11-12,21,23H,3-4,7,10,13-20H2,1-2H3/b6-5-,9-8-,12-11-
InChIKeyLGRFDKAAZPLGTB-AGRJPVHOSA-N
XLogP5.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-hydroxybutan-2-yl docosanoate;1-hydroxybutan-2-yl (Z)-docos-13-enoate;1-hydroxybutan-2-yl (E)-docos-13-enoate;1-hydroxybutan-2-yl henicosanoate;1-hydroxybutan-2-yl (11Z,14Z)-icosa-11,14-dienoate;1-hydroxybutan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;1-hydroxybutan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;1-hydroxybutan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate;1-hydroxybutan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate;1-hydroxybutan-2-yl (11Z,14Z,17Z)-icosa-11,14,17-trienoate;1-hydroxybutan-2-yl (Z)-icos-11-enoate;1-hydroxybutan-2-yl (Z)-icos-13-enoate
CID 162164372
1,3-dihydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 11674746
[(2S)-3-hydroxy-2-icosa-8,11,14,17-tetraenoyloxypropyl] docosa-7,10,13,16,19-pentaenoate
CID 162944366
[3-hydroxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenoate
CID 164502185
[(2S)-1-hydroxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoate
CID 134775027
[1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 138304346
[3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 14275413
(3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl) octadeca-9,12,15-trienoate
CID 53422221
[3-hydroxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxypropyl] (29Z,32Z,35Z,38Z,41Z)-tetratetraconta-29,32,35,38,41-pentaenoate
CID 164500703
[1-hydroxy-3-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoyl]oxypropan-2-yl] (6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoate
CID 164503645
[(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 53478319
[1-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-3-hydroxypropan-2-yl] (15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-15,18,21,24,27,30,33,36,39-nonaenoate
CID 164509334

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of 1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 158569182) is 1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for 1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for 1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CC)CO.
What is the InChIKey of 1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is LGRFDKAAZPLGTB-AGRJPVHOSA-N. The full InChI is InChI=1S/C22H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21(4-2)20-23/h5-6,8-9,11-12,21,23H,3-4,7,10,13-20H2,1-2H3/b6-5-,9-8-,12-11-.
What are the key properties of 1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 350.54 g/mol, XLogP of 5.89, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 158569182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).