[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

C38H68O6 — CID 157007237

IUPAC[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
SMILESCCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C38H68O6/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-28-35(40)29-26-31-37(41)43-33-36(32-39)44-38(42)30-25-22-19-16-13-14-17-20-23-27-34(2)3/h11-12,18,21,24,28,34-36,39-40H,4-10,13-17,19-20,22-23,25-27,29-33H2,1-3H3/b12-11+,21-18+,28-24+/t35?,36-/m0/s1
InChIKeySMMOYDIBFZGWJR-KNZXKWSUSA-N
MW620.96 g/mol
LogP9.72
Rot. Bonds31

About [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 157007237) has the molecular formula C38H68O6 and a molecular weight of 620.96 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
PubChem CID157007237
Molecular FormulaC38H68O6
Molecular Weight620.96 g/mol
Exact Mass620.50
IUPAC Name[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
SMILESCCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C38H68O6/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-28-35(40)29-26-31-37(41)43-33-36(32-39)44-38(42)30-25-22-19-16-13-14-17-20-23-27-34(2)3/h11-12,18,21,24,28,34-36,39-40H,4-10,13-17,19-20,22-23,25-27,29-33H2,1-3H3/b12-11+,21-18+,28-24+/t35?,36-/m0/s1
InChIKeySMMOYDIBFZGWJR-KNZXKWSUSA-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 [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-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)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007858
[(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157007859
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
CID 157007052
[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 157007695
[(2S)-1-hydroxy-3-[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropan-2-yl] henicosanoate
CID 157004559
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157004327
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157006769
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157007185
[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
CID 157007184
[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
CID 157005989
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
CID 157006868
[(2S)-1-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropan-2-yl] 19-methylicosanoate
CID 157008322

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
The IUPAC name of [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 157007237) is [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
The InChIKey is SMMOYDIBFZGWJR-KNZXKWSUSA-N. The full InChI is InChI=1S/C38H68O6/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-28-35(40)29-26-31-37(41)43-33-36(32-39)44-38(42)30-25-22-19-16-13-14-17-20-23-27-34(2)3/h11-12,18,21,24,28,34-36,39-40H,4-10,13-17,19-20,22-23,25-27,29-33H2,1-3H3/b12-11+,21-18+,28-24+/t35?,36-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?
[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-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 [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 157007237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).