[(2R)-3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C27H49O7P — CID 156673345

About [(2R)-3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(2R)-3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 156673345) has the molecular formula C27H49O7P and a molecular weight of 516.66 g/mol. Its IUPAC name is [(2R)-3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 156673345
• Molecular Formula: C27H49O7P
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.32
• IUPAC Name: [(2R)-3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCC(C)(C)C
• InChI: InChI=1S/C27H49O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3,(H,30,31)/b7-6-,10-9-,13-12-/t25-/m1/s1
• InChIKey: BNHGKVMZGOCZSU-YVHLTTHBSA-N
• XLogP: 7.05
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [(2R)-3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 156673345) is [(2R)-3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(2R)-3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(2R)-3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCC(C)(C)C.

What is the InChIKey of [(2R)-3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is BNHGKVMZGOCZSU-YVHLTTHBSA-N. The full InChI is InChI=1S/C27H49O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3,(H,30,31)/b7-6-,10-9-,13-12-/t25-/m1/s1.

What are the key properties of [(2R)-3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[(2R)-3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 516.66 g/mol, XLogP of 7.05, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 156673345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).