[1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate

C50H95O11P — CID 138151622

About [1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate

[1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate (PubChem CID 138151622) has the molecular formula C50H95O11P and a molecular weight of 903.27 g/mol. Its IUPAC name is [1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
• PubChem CID: 138151622
• Molecular Formula: C50H95O11P
• Molecular Weight: 903.27 g/mol
• Exact Mass: 902.66
• IUPAC Name: [1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C50H95O11P/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-50(54)61-47(43-57-48(52)39-36-33-30-27-24-20-17-14-11-8-5-2)45-59-62(55,56)58-44-46(42-51)60-49(53)40-37-34-31-28-25-21-18-15-12-9-6-3/h19,22,46-47,51H,4-18,20-21,23-45H2,1-3H3,(H,55,56)/b22-19-
• InChIKey: FGUFJFZXQDJYFP-QOCHGBHMSA-N
• XLogP: 14.14
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 48
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.27
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate?

The IUPAC name of [1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate (CID 138151622) is [1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate.

What is the SMILES notation for [1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate?

The canonical SMILES for [1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate?

The InChIKey is FGUFJFZXQDJYFP-QOCHGBHMSA-N. The full InChI is InChI=1S/C50H95O11P/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-50(54)61-47(43-57-48(52)39-36-33-30-27-24-20-17-14-11-8-5-2)45-59-62(55,56)58-44-46(42-51)60-49(53)40-37-34-31-28-25-21-18-15-12-9-6-3/h19,22,46-47,51H,4-18,20-21,23-45H2,1-3H3,(H,55,56)/b22-19-.

What are the key properties of [1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate?

[1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate has a molecular weight of 903.27 g/mol, XLogP of 14.14, 48 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(3-hydroxy-2-tetradecanoyloxypropoxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 138151622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).