[(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

C53H98O6 — CID 121232716

About [(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

[(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 121232716) has the molecular formula C53H98O6 and a molecular weight of 831.36 g/mol. Its IUPAC name is [(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 121232716
• Molecular Formula: C53H98O6
• Molecular Weight: 831.36 g/mol
• Exact Mass: 830.74
• IUPAC Name: [(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C53H98O6/c1-6-7-8-9-10-11-12-13-14-15-18-23-28-33-38-43-51(54)57-46-50(47-58-52(55)44-39-34-29-25-20-22-27-32-37-42-49(4)5)59-53(56)45-40-35-30-24-19-16-17-21-26-31-36-41-48(2)3/h10-11,13-14,48-50H,6-9,12,15-47H2,1-5H3/b11-10-,14-13-/t50-/m1/s1
• InChIKey: ZFWYFEABDJPHPI-XWMQRDAESA-N
• XLogP: 16.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.36
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 121232716) is [(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is ZFWYFEABDJPHPI-XWMQRDAESA-N. The full InChI is InChI=1S/C53H98O6/c1-6-7-8-9-10-11-12-13-14-15-18-23-28-33-38-43-51(54)57-46-50(47-58-52(55)44-39-34-29-25-20-22-27-32-37-42-49(4)5)59-53(56)45-40-35-30-24-19-16-17-21-26-31-36-41-48(2)3/h10-11,13-14,48-50H,6-9,12,15-47H2,1-5H3/b11-10-,14-13-/t50-/m1/s1.

What are the key properties of [(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?

[(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 831.36 g/mol, XLogP of 16.47, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(15-methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 121232716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).