[(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate

C50H99O8P — CID 140576378

About [(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate

[(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate (PubChem CID 140576378) has the molecular formula C50H99O8P and a molecular weight of 859.31 g/mol. Its IUPAC name is [(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate
• PubChem CID: 140576378
• Molecular Formula: C50H99O8P
• Molecular Weight: 859.31 g/mol
• Exact Mass: 858.71
• IUPAC Name: [(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC(O)CO)OCCCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C50H99O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-55-47-50(48-58-59(53,54)57-46-49(52)45-51)56-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49-52H,3-16,21-48H2,1-2H3,(H,53,54)/b19-17-,20-18-/t49?,50-/m1/s1
• InChIKey: JFSWGWYHMJUEMG-DJDOCYONSA-N
• XLogP: 15.07
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.31
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate?

The IUPAC name of [(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate (CID 140576378) is [(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate.

What is the SMILES notation for [(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate?

The canonical SMILES for [(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate is CCCCCCCC/C=C\CCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC(O)CO)OCCCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate?

The InChIKey is JFSWGWYHMJUEMG-DJDOCYONSA-N. The full InChI is InChI=1S/C50H99O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-55-47-50(48-58-59(53,54)57-46-49(52)45-51)56-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49-52H,3-16,21-48H2,1-2H3,(H,53,54)/b19-17-,20-18-/t49?,50-/m1/s1.

What are the key properties of [(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate?

[(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate has a molecular weight of 859.31 g/mol, XLogP of 15.07, 50 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2,3-bis[(Z)-docos-13-enoxy]propyl] 2,3-dihydroxypropyl hydrogen phosphate is sourced from PubChem (CID 140576378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).