[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

C29H51O10P — CID 138315810

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (PubChem CID 138315810) has the molecular formula C29H51O10P and a molecular weight of 590.69 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• PubChem CID: 138315810
• Molecular Formula: C29H51O10P
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.32
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-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)CCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C29H51O10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-29(33)39-27(24-36-28(32)20-18-8-6-4-2)25-38-40(34,35)37-23-26(31)22-30/h5,7,10-11,13-14,26-27,30-31H,3-4,6,8-9,12,15-25H2,1-2H3,(H,34,35)/b7-5-,11-10-,14-13-
• InChIKey: ZQFVWXAFAQSRSH-LNCSVHMCSA-N
• XLogP: 5.71
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (CID 138315810) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-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)CCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The InChIKey is ZQFVWXAFAQSRSH-LNCSVHMCSA-N. The full InChI is InChI=1S/C29H51O10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-29(33)39-27(24-36-28(32)20-18-8-6-4-2)25-38-40(34,35)37-23-26(31)22-30/h5,7,10-11,13-14,26-27,30-31H,3-4,6,8-9,12,15-25H2,1-2H3,(H,34,35)/b7-5-,11-10-,14-13-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate has a molecular weight of 590.69 g/mol, XLogP of 5.71, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is sourced from PubChem (CID 138315810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).