(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate

C37H68O5 — CID 118797232

IUPAC(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38H,3-10,12,14-16,19-34H2,1-2H3
InChIKeyZKYDYRLDJZZKEU-UHFFFAOYSA-N
MW592.95 g/mol
LogP10.73
Rot. Bonds32

About (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate

(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate (PubChem CID 118797232) has the molecular formula C37H68O5 and a molecular weight of 592.95 g/mol. Its IUPAC name is (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate.

Molecular Properties

Compound Name(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
PubChem CID118797232
Molecular FormulaC37H68O5
Molecular Weight592.95 g/mol
Exact Mass592.51
IUPAC Name(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38H,3-10,12,14-16,19-34H2,1-2H3
InChIKeyZKYDYRLDJZZKEU-UHFFFAOYSA-N
XLogP10.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.95
LogP ≤ 510.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-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

(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 131801703
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 131801944
[(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-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
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909

Frequently Asked Questions

What is the IUPAC name of (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate?
The IUPAC name of (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate (CID 118797232) is (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate.
What is the SMILES notation for (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate?
The canonical SMILES for (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate?
The InChIKey is ZKYDYRLDJZZKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38H,3-10,12,14-16,19-34H2,1-2H3.
What are the key properties of (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate?
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate has a molecular weight of 592.95 g/mol, XLogP of 10.73, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate is sourced from PubChem (CID 118797232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).