[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

C33H58O6 — CID 157006521

About [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate

[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (PubChem CID 157006521) has the molecular formula C33H58O6 and a molecular weight of 550.82 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate
• PubChem CID: 157006521
• Molecular Formula: C33H58O6
• Molecular Weight: 550.82 g/mol
• Exact Mass: 550.42
• IUPAC Name: [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)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)CCCCCCCCC(C)C
• InChI: InChI=1S/C33H58O6/c1-4-5-17-23-30(35)24-19-14-9-7-6-8-10-16-21-26-33(37)39-31(27-34)28-38-32(36)25-20-15-12-11-13-18-22-29(2)3/h9,14,19,24,29,31,34H,4-8,10-13,15-18,20-23,25-28H2,1-3H3/b14-9-,24-19+/t31-/m0/s1
• InChIKey: NAVLCSOPMKZNCX-YPDLXMNOSA-N
• XLogP: 8.20
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.82
LogP ≤ 5	8.20
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-(10-methylundecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The IUPAC name of [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate (CID 157006521) is [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The canonical SMILES for [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)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)CCCCCCCCC(C)C.

What is the InChIKey of [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

The InChIKey is NAVLCSOPMKZNCX-YPDLXMNOSA-N. The full InChI is InChI=1S/C33H58O6/c1-4-5-17-23-30(35)24-19-14-9-7-6-8-10-16-21-26-33(37)39-31(27-34)28-38-32(36)25-20-15-12-11-13-18-22-29(2)3/h9,14,19,24,29,31,34H,4-8,10-13,15-18,20-23,25-28H2,1-3H3/b14-9-,24-19+/t31-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate?

[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate has a molecular weight of 550.82 g/mol, XLogP of 8.20, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11E)-13-oxooctadeca-9,11-dienoate is sourced from PubChem (CID 157006521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).