10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid

C51H92O8 — CID 162463094

About 10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid

10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid (PubChem CID 162463094) has the molecular formula C51H92O8 and a molecular weight of 833.29 g/mol. Its IUPAC name is 10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid.

Molecular Properties

• Compound Name: 10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid
• PubChem CID: 162463094
• Molecular Formula: C51H92O8
• Molecular Weight: 833.29 g/mol
• Exact Mass: 832.68
• IUPAC Name: 10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCC(C)CC(=O)O
• InChI: InChI=1S/C51H92O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-49(54)57-43-47(59-51(56)42-46(4)38-36-35-37-45(3)41-48(52)53)44-58-50(55)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,45-47H,5-18,23-44H2,1-4H3,(H,52,53)/b21-19-,22-20-
• InChIKey: SGCNRSZBDQYGBE-WRBBJXAJSA-N
• XLogP: 14.76
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.29
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid?

The IUPAC name of 10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid (CID 162463094) is 10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid.

What is the SMILES notation for 10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid?

The canonical SMILES for 10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCC(C)CC(=O)O.

What is the InChIKey of 10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid?

The InChIKey is SGCNRSZBDQYGBE-WRBBJXAJSA-N. The full InChI is InChI=1S/C51H92O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-49(54)57-43-47(59-51(56)42-46(4)38-36-35-37-45(3)41-48(52)53)44-58-50(55)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,45-47H,5-18,23-44H2,1-4H3,(H,52,53)/b21-19-,22-20-.

What are the key properties of 10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid?

10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid has a molecular weight of 833.29 g/mol, XLogP of 14.76, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid is sourced from PubChem (CID 162463094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).