[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

C38H68O6 — CID 157005971

IUPAC[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C38H68O6/c1-4-6-7-8-13-18-23-28-35(39)29-24-19-16-21-26-31-38(42)44-33-36(40)32-43-37(41)30-25-20-15-12-10-9-11-14-17-22-27-34(3)5-2/h6-7,13,18,23,28,34-36,39-40H,4-5,8-12,14-17,19-22,24-27,29-33H2,1-3H3/b7-6+,18-13+,28-23+/t34?,35?,36-/m1/s1
InChIKeyBKPUTKSDNVSRDH-OOKGOBCESA-N
MW620.96 g/mol
LogP9.72
Rot. Bonds31

About [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (PubChem CID 157005971) has the molecular formula C38H68O6 and a molecular weight of 620.96 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
PubChem CID157005971
Molecular FormulaC38H68O6
Molecular Weight620.96 g/mol
Exact Mass620.50
IUPAC Name[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
SMILESCC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)CC
InChIInChI=1S/C38H68O6/c1-4-6-7-8-13-18-23-28-35(39)29-24-19-16-21-26-31-38(42)44-33-36(40)32-43-37(41)30-25-20-15-12-10-9-11-14-17-22-27-34(3)5-2/h6-7,13,18,23,28,34-36,39-40H,4-5,8-12,14-17,19-22,24-27,29-33H2,1-3H3/b7-6+,18-13+,28-23+/t34?,35?,36-/m1/s1
InChIKeyBKPUTKSDNVSRDH-OOKGOBCESA-N
XLogP9.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.96
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate 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)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate
CID 157006388
[(2R)-2-hydroxy-3-(16-methylheptadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 157007840
[(2R)-2-hydroxy-3-(11-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157006758
[(2R)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
CID 157008004
[(2R)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] 22-methyltetracosanoate
CID 157006355
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157005939
[(2S)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157005733
[(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
CID 157007609
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
CID 157006986
[(2R)-2-hydroxy-3-(18-methylnonadecanoyloxy)propyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
CID 157008231
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
CID 157005744
[(2S)-2-hydroxy-3-[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxypropyl] 22-methyltetracosanoate
CID 157006340

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
The IUPAC name of [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (CID 157005971) is [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
The canonical SMILES for [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)CC.
What is the InChIKey of [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
The InChIKey is BKPUTKSDNVSRDH-OOKGOBCESA-N. The full InChI is InChI=1S/C38H68O6/c1-4-6-7-8-13-18-23-28-35(39)29-24-19-16-21-26-31-38(42)44-33-36(40)32-43-37(41)30-25-20-15-12-10-9-11-14-17-22-27-34(3)5-2/h6-7,13,18,23,28,34-36,39-40H,4-5,8-12,14-17,19-22,24-27,29-33H2,1-3H3/b7-6+,18-13+,28-23+/t34?,35?,36-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate has a molecular weight of 620.96 g/mol, XLogP of 9.72, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is sourced from PubChem (CID 157005971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).