[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate

C35H62O7 — CID 157006503

About [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate

[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate (PubChem CID 157006503) has the molecular formula C35H62O7 and a molecular weight of 594.87 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
• PubChem CID: 157006503
• Molecular Formula: C35H62O7
• Molecular Weight: 594.87 g/mol
• Exact Mass: 594.45
• IUPAC Name: [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC(C)C
• InChI: InChI=1S/C35H62O7/c1-4-5-6-7-8-9-10-11-12-13-17-20-24-32(37)33(38)25-22-27-35(40)42-29-31(36)28-41-34(39)26-21-18-15-14-16-19-23-30(2)3/h8-9,11-12,17,20,30-33,36-38H,4-7,10,13-16,18-19,21-29H2,1-3H3/b9-8-,12-11-,20-17-/t31-,32?,33?/m1/s1
• InChIKey: OIRWASXEJXIFGR-ORHILHFRSA-N
• XLogP: 7.52
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.87
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The IUPAC name of [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate (CID 157006503) is [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The InChIKey is OIRWASXEJXIFGR-ORHILHFRSA-N. The full InChI is InChI=1S/C35H62O7/c1-4-5-6-7-8-9-10-11-12-13-17-20-24-32(37)33(38)25-22-27-35(40)42-29-31(36)28-41-34(39)26-21-18-15-14-16-19-23-30(2)3/h8-9,11-12,17,20,30-33,36-38H,4-7,10,13-16,18-19,21-29H2,1-3H3/b9-8-,12-11-,20-17-/t31-,32?,33?/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

[(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate has a molecular weight of 594.87 g/mol, XLogP of 7.52, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate is sourced from PubChem (CID 157006503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).