[1-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

C34H59O8P — CID 138253191

About [1-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

[1-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (PubChem CID 138253191) has the molecular formula C34H59O8P and a molecular weight of 626.81 g/mol. Its IUPAC name is [1-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

Molecular Properties

• Compound Name: [1-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• PubChem CID: 138253191
• Molecular Formula: C34H59O8P
• Molecular Weight: 626.81 g/mol
• Exact Mass: 626.39
• IUPAC Name: [1-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C34H59O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17,19,32H,3-4,6,8-10,15-16,18,20-31H2,1-2H3,(H2,37,38,39)/b7-5-,13-11-,14-12-,19-17-
• InChIKey: RKODWACDJNJSMX-PSVXZWTGSA-N
• XLogP: 9.23
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.81
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The IUPAC name of [1-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (CID 138253191) is [1-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

What is the SMILES notation for [1-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The canonical SMILES for [1-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCC)COP(=O)(O)O.

What is the InChIKey of [1-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The InChIKey is RKODWACDJNJSMX-PSVXZWTGSA-N. The full InChI is InChI=1S/C34H59O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17,19,32H,3-4,6,8-10,15-16,18,20-31H2,1-2H3,(H2,37,38,39)/b7-5-,13-11-,14-12-,19-17-.

What are the key properties of [1-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

[1-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate has a molecular weight of 626.81 g/mol, XLogP of 9.23, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-pentadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is sourced from PubChem (CID 138253191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).