[(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

C39H69ClO4 — CID 169442964

About [(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

[(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 169442964) has the molecular formula C39H69ClO4 and a molecular weight of 637.43 g/mol. Its IUPAC name is [(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 169442964
• Molecular Formula: C39H69ClO4
• Molecular Weight: 637.43 g/mol
• Exact Mass: 636.49
• IUPAC Name: [(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CCl)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C39H69ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-/t37-/m1/s1
• InChIKey: FQTJLFSCVMFYLT-VCAYUJMESA-N
• XLogP: 12.53
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.43
LogP ≤ 5	12.53
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 [(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate (CID 169442964) is [(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CCl)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is FQTJLFSCVMFYLT-VCAYUJMESA-N. The full InChI is InChI=1S/C39H69ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-/t37-/m1/s1.

What are the key properties of [(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate?

[(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 637.43 g/mol, XLogP of 12.53, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-chloro-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 169442964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).