[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate

C38H62O6 — CID 157005551

About [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate

[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate (PubChem CID 157005551) has the molecular formula C38H62O6 and a molecular weight of 614.91 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate
• PubChem CID: 157005551
• Molecular Formula: C38H62O6
• Molecular Weight: 614.91 g/mol
• Exact Mass: 614.45
• IUPAC Name: [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate
• SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)CC
• InChI: InChI=1S/C38H62O6/c1-4-6-21-27-35-36(44-35)28-23-18-13-11-9-7-8-10-12-14-19-24-29-37(40)42-32-34(31-39)43-38(41)30-25-20-16-15-17-22-26-33(3)5-2/h6,8-11,14,18-19,21,23,33-36,39H,4-5,7,12-13,15-17,20,22,24-32H2,1-3H3/b10-8-,11-9-,19-14-,21-6-,23-18-/t33?,34-,35?,36?/m0/s1
• InChIKey: GZPPMIJXWNCJCV-NBDOYDAVSA-N
• XLogP: 9.29
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.91
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate (CID 157005551) is [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate is CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)CC.

What is the InChIKey of [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate?

The InChIKey is GZPPMIJXWNCJCV-NBDOYDAVSA-N. The full InChI is InChI=1S/C38H62O6/c1-4-6-21-27-35-36(44-35)28-23-18-13-11-9-7-8-10-12-14-19-24-29-37(40)42-32-34(31-39)43-38(41)30-25-20-16-15-17-22-26-33(3)5-2/h6,8-11,14,18-19,21,23,33-36,39H,4-5,7,12-13,15-17,20,22,24-32H2,1-3H3/b10-8-,11-9-,19-14-,21-6-,23-18-/t33?,34-,35?,36?/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate?

[(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate has a molecular weight of 614.91 g/mol, XLogP of 9.29, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-(10-methyldodecanoyloxy)propyl] (4Z,7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoate is sourced from PubChem (CID 157005551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).