[(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate

C21H36O5 — CID 162989792

IUPAC[(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate
SMILESCCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)OC[C@H](O)CO
InChIInChI=1S/C21H36O5/c1-2-3-4-5-6-8-11-14-19(23)15-12-9-7-10-13-16-21(25)26-18-20(24)17-22/h6,8,11,14,20,22,24H,2-5,7,9-10,12-13,15-18H2,1H3/b8-6+,14-11+/t20-/m1/s1
InChIKeyJQIUXUDRBWTUPQ-UCNUHKKNSA-N
MW368.51 g/mol
LogP3.88
Rot. Bonds17

About [(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate

[(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate (PubChem CID 162989792) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate
PubChem CID162989792
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name[(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate
SMILESCCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)OC[C@H](O)CO
InChIInChI=1S/C21H36O5/c1-2-3-4-5-6-8-11-14-19(23)15-12-9-7-10-13-16-21(25)26-18-20(24)17-22/h6,8,11,14,20,22,24H,2-5,7,9-10,12-13,15-18H2,1H3/b8-6+,14-11+/t20-/m1/s1
InChIKeyJQIUXUDRBWTUPQ-UCNUHKKNSA-N
XLogP3.88
TPSA83.83 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 ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 157003817
2,3-dihydroxypropyl (9Z,11E)-octadeca-9,11-dienoate
CID 23654475
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
2,3-dihydroxypropyl (Z)-octadec-9-enoate;phosphane
CID 174809478
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 157003032
[(2S)-1-hydroxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropan-2-yl] henicosanoate
CID 157004647
[(2S)-3-decanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
CID 157002607
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
CID 157002820
[(2S)-3-hydroxy-2-octadecanoyloxypropyl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
CID 157004027
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
CID 157003601

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate (CID 162989792) is [(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C/C=C/C(=O)CCCCCCCC(=O)OC[C@H](O)CO.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate?
The InChIKey is JQIUXUDRBWTUPQ-UCNUHKKNSA-N. The full InChI is InChI=1S/C21H36O5/c1-2-3-4-5-6-8-11-14-19(23)15-12-9-7-10-13-16-21(25)26-18-20(24)17-22/h6,8,11,14,20,22,24H,2-5,7,9-10,12-13,15-18H2,1H3/b8-6+,14-11+/t20-/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate?
[(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate has a molecular weight of 368.51 g/mol, XLogP of 3.88, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] (10E,12E)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 162989792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).