[(2S)-1-chloro-3-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C37H65ClO4 — CID 95858732

About [(2S)-1-chloro-3-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(2S)-1-chloro-3-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 95858732) has the molecular formula C37H65ClO4 and a molecular weight of 609.38 g/mol. Its IUPAC name is [(2S)-1-chloro-3-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(2S)-1-chloro-3-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 95858732
• Molecular Formula: C37H65ClO4
• Molecular Weight: 609.38 g/mol
• Exact Mass: 608.46
• IUPAC Name: [(2S)-1-chloro-3-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CCl)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C37H65ClO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35H,3-4,6,8-10,12,14-16,19-34H2,1-2H3/b7-5-,13-11-,18-17-/t35-/m1/s1
• InChIKey: BQELFFWURYQYQN-RGDIWOFYSA-N
• XLogP: 11.75
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 31
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.38
LogP ≤ 5	11.75
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-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [(2S)-1-chloro-3-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 95858732) is [(2S)-1-chloro-3-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(2S)-1-chloro-3-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(2S)-1-chloro-3-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CCl)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-chloro-3-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is BQELFFWURYQYQN-RGDIWOFYSA-N. The full InChI is InChI=1S/C37H65ClO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35H,3-4,6,8-10,12,14-16,19-34H2,1-2H3/b7-5-,13-11-,18-17-/t35-/m1/s1.

What are the key properties of [(2S)-1-chloro-3-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[(2S)-1-chloro-3-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 609.38 g/mol, XLogP of 11.75, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-chloro-3-hexadecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 95858732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).