[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate

C42H79O10P — CID 138263759

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate (PubChem CID 138263759) has the molecular formula C42H79O10P and a molecular weight of 775.06 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate
• PubChem CID: 138263759
• Molecular Formula: C42H79O10P
• Molecular Weight: 775.06 g/mol
• Exact Mass: 774.54
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h16,18-20,39-40,43-44H,3-15,17,21-38H2,1-2H3,(H,47,48)/b18-16-,20-19-
• InChIKey: SQUPCGQJSPHUOV-FRKBGCJLSA-N
• XLogP: 11.00
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.06
LogP ≤ 5	11.00
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-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate (CID 138263759) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate is CCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

The InChIKey is SQUPCGQJSPHUOV-FRKBGCJLSA-N. The full InChI is InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h16,18-20,39-40,43-44H,3-15,17,21-38H2,1-2H3,(H,47,48)/b18-16-,20-19-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate has a molecular weight of 775.06 g/mol, XLogP of 11.00, 40 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-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 138263759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).