[2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate

C39H67ClO4 — CID 125317653

About [2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate

[2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate (PubChem CID 125317653) has the molecular formula C39H67ClO4 and a molecular weight of 635.41 g/mol. Its IUPAC name is [2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate
• PubChem CID: 125317653
• Molecular Formula: C39H67ClO4
• Molecular Weight: 635.41 g/mol
• Exact Mass: 634.47
• IUPAC Name: [2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(Cl)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C39H67ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37H,3-10,15-16,21-36H2,1-2H3/b13-11+,14-12+,19-17+,20-18+
• InChIKey: JPFKFYGUGINXTE-WVZYQCMWSA-N
• XLogP: 12.31
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.41
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate?

The IUPAC name of [2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate (CID 125317653) is [2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate?

The canonical SMILES for [2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(Cl)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC.

What is the InChIKey of [2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate?

The InChIKey is JPFKFYGUGINXTE-WVZYQCMWSA-N. The full InChI is InChI=1S/C39H67ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37H,3-10,15-16,21-36H2,1-2H3/b13-11+,14-12+,19-17+,20-18+.

What are the key properties of [2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate?

[2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 635.41 g/mol, XLogP of 12.31, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 125317653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).