[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate

C37H71O10P — CID 138150191

About [1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate

[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 138150191) has the molecular formula C37H71O10P and a molecular weight of 706.94 g/mol. Its IUPAC name is [1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 138150191
• Molecular Formula: C37H71O10P
• Molecular Weight: 706.94 g/mol
• Exact Mass: 706.48
• IUPAC Name: [1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C37H71O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(41)47-35(31-39)33-45-48(42,43)44-32-34(30-38)46-36(40)28-26-24-22-20-14-12-10-8-6-4-2/h16-17,34-35,38-39H,3-15,18-33H2,1-2H3,(H,42,43)/b17-16-
• InChIKey: FCQJYSSTHMFBSF-MSUUIHNZSA-N
• XLogP: 9.28
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.94
LogP ≤ 5	9.28
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-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate (CID 138150191) is [1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is FCQJYSSTHMFBSF-MSUUIHNZSA-N. The full InChI is InChI=1S/C37H71O10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(41)47-35(31-39)33-45-48(42,43)44-32-34(30-38)46-36(40)28-26-24-22-20-14-12-10-8-6-4-2/h16-17,34-35,38-39H,3-15,18-33H2,1-2H3,(H,42,43)/b17-16-.

What are the key properties of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate?

[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 706.94 g/mol, XLogP of 9.28, 36 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 138150191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).