[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C35H63O8P — CID 52928690

About [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 52928690) has the molecular formula C35H63O8P and a molecular weight of 642.86 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• PubChem CID: 52928690
• Molecular Formula: C35H63O8P
• Molecular Weight: 642.86 g/mol
• Exact Mass: 642.43
• IUPAC Name: [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C35H63O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,20,22,33H,3-10,12,14-15,18-19,21,23-32H2,1-2H3,(H2,38,39,40)/b13-11-,17-16-,22-20-/t33-/m1/s1
• InChIKey: QLVWNWHVOOSSFP-IVFLSWOASA-N
• XLogP: 9.84
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.86
LogP ≤ 5	9.84
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)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The IUPAC name of [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 52928690) is [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The InChIKey is QLVWNWHVOOSSFP-IVFLSWOASA-N. The full InChI is InChI=1S/C35H63O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,20,22,33H,3-10,12,14-15,18-19,21,23-32H2,1-2H3,(H2,38,39,40)/b13-11-,17-16-,22-20-/t33-/m1/s1.

What are the key properties of [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 642.86 g/mol, XLogP of 9.84, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 52928690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).