[1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid

C42H75O10P — CID 87523152

About [1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid

[1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid (PubChem CID 87523152) has the molecular formula C42H75O10P and a molecular weight of 771.03 g/mol. Its IUPAC name is [1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid
• PubChem CID: 87523152
• Molecular Formula: C42H75O10P
• Molecular Weight: 771.03 g/mol
• Exact Mass: 770.51
• IUPAC Name: [1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(C(O)CO)P(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)50-36-38(37-51-42(39(44)35-43)53(47,48)49)52-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38-39,42-44H,3-10,15-16,21-37H2,1-2H3,(H2,47,48,49)/b13-11-,14-12-,19-17-,20-18-/t38-,39?,42?/m1/s1
• InChIKey: NIKGWOTWUQLTNQ-SQMDAVPNSA-N
• XLogP: 9.94
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.03
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid?

The IUPAC name of [1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid (CID 87523152) is [1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid.

What is the SMILES notation for [1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid?

The canonical SMILES for [1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(C(O)CO)P(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid?

The InChIKey is NIKGWOTWUQLTNQ-SQMDAVPNSA-N. The full InChI is InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)50-36-38(37-51-42(39(44)35-43)53(47,48)49)52-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38-39,42-44H,3-10,15-16,21-37H2,1-2H3,(H2,47,48,49)/b13-11-,14-12-,19-17-,20-18-/t38-,39?,42?/m1/s1.

What are the key properties of [1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid?

[1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid has a molecular weight of 771.03 g/mol, XLogP of 9.94, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid is sourced from PubChem (CID 87523152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).