[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

C35H62O6 — CID 157006936

About [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (PubChem CID 157006936) has the molecular formula C35H62O6 and a molecular weight of 578.88 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• PubChem CID: 157006936
• Molecular Formula: C35H62O6
• Molecular Weight: 578.88 g/mol
• Exact Mass: 578.45
• IUPAC Name: [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• SMILES: CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C
• InChI: InChI=1S/C35H62O6/c1-4-5-19-25-32(37)26-21-16-12-7-6-8-14-18-23-28-35(39)41-33(29-36)30-40-34(38)27-22-17-13-10-9-11-15-20-24-31(2)3/h12,16,21,26,31,33,36H,4-11,13-15,17-20,22-25,27-30H2,1-3H3/b16-12-,26-21+/t33-/m0/s1
• InChIKey: AWOLYSNNQNTHDW-RZLBCZKWSA-N
• XLogP: 8.98
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.88
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The IUPAC name of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (CID 157006936) is [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The canonical SMILES for [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The InChIKey is AWOLYSNNQNTHDW-RZLBCZKWSA-N. The full InChI is InChI=1S/C35H62O6/c1-4-5-19-25-32(37)26-21-16-12-7-6-8-14-18-23-28-35(39)41-33(29-36)30-40-34(38)27-22-17-13-10-9-11-15-20-24-31(2)3/h12,16,21,26,31,33,36H,4-11,13-15,17-20,22-25,27-30H2,1-3H3/b16-12-,26-21+/t33-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate has a molecular weight of 578.88 g/mol, XLogP of 8.98, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is sourced from PubChem (CID 157006936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).