[(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate

C31H50O6 — CID 102489027

About [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate

[(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 102489027) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 102489027
• Molecular Formula: C31H50O6
• Molecular Weight: 518.74 g/mol
• Exact Mass: 518.36
• IUPAC Name: [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: C/C=C(\C)C(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)/C(C)=C/C
• InChI: InChI=1S/C31H50O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-24-28(37-31(34)27(5)8-3)25-36-30(33)26(4)7-2/h7-8,12-13,15-16,28H,6,9-11,14,17-25H2,1-5H3/b13-12-,16-15-,26-7+,27-8+/t28-/m1/s1
• InChIKey: LREMJYXNRCEDGA-GNHQEZPESA-N
• XLogP: 7.73
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.74
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 102489027) is [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate is C/C=C(\C)C(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)/C(C)=C/C.

What is the InChIKey of [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is LREMJYXNRCEDGA-GNHQEZPESA-N. The full InChI is InChI=1S/C31H50O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-24-28(37-31(34)27(5)8-3)25-36-30(33)26(4)7-2/h7-8,12-13,15-16,28H,6,9-11,14,17-25H2,1-5H3/b13-12-,16-15-,26-7+,27-8+/t28-/m1/s1.

What are the key properties of [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?

[(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 518.74 g/mol, XLogP of 7.73, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 102489027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).