[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate

C40H75O10P — CID 138277210

About [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate (PubChem CID 138277210) has the molecular formula C40H75O10P and a molecular weight of 747.00 g/mol. Its IUPAC name is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate
• PubChem CID: 138277210
• Molecular Formula: C40H75O10P
• Molecular Weight: 747.00 g/mol
• Exact Mass: 746.51
• IUPAC Name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h8,10,14,16,37-38,41-42H,3-7,9,11-13,15,17-36H2,1-2H3,(H,45,46)/b10-8-,16-14-
• InChIKey: VAKIQMVMFSUGEE-UDJAPEQQSA-N
• XLogP: 10.22
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.00
LogP ≤ 5	10.22
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 [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate?

The IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate (CID 138277210) is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate.

What is the SMILES notation for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate?

The canonical SMILES for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate?

The InChIKey is VAKIQMVMFSUGEE-UDJAPEQQSA-N. The full InChI is InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h8,10,14,16,37-38,41-42H,3-7,9,11-13,15,17-36H2,1-2H3,(H,45,46)/b10-8-,16-14-.

What are the key properties of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate?

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate has a molecular weight of 747.00 g/mol, XLogP of 10.22, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 138277210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).