1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate

C38H74O4 — CID 22709341

About 1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate

1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate (PubChem CID 22709341) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
• PubChem CID: 22709341
• Molecular Formula: C38H74O4
• Molecular Weight: 595.01 g/mol
• Exact Mass: 594.56
• IUPAC Name: 1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(C)COC(C)COC(CCCCCCCCCCCCCCC)C(C)CCCCCCCCCC
• InChI: InChI=1S/C38H74O4/c1-8-10-12-14-16-18-19-20-21-22-24-26-28-30-37(34(5)29-27-25-23-17-15-13-11-9-2)41-31-35(6)40-32-36(7)42-38(39)33(3)4/h34-37H,3,8-32H2,1-2,4-7H3
• InChIKey: XKWCTCRJGFCELA-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.01
LogP ≤ 5	11.93
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate?

The IUPAC name of 1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate (CID 22709341) is 1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate.

What is the SMILES notation for 1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate?

The canonical SMILES for 1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)COC(C)COC(CCCCCCCCCCCCCCC)C(C)CCCCCCCCCC.

What is the InChIKey of 1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate?

The InChIKey is XKWCTCRJGFCELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-8-10-12-14-16-18-19-20-21-22-24-26-28-30-37(34(5)29-27-25-23-17-15-13-11-9-2)41-31-35(6)40-32-36(7)42-38(39)33(3)4/h34-37H,3,8-32H2,1-2,4-7H3.

What are the key properties of 1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate?

1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 595.01 g/mol, XLogP of 11.93, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(11-methylheptacosan-12-yloxy)propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 22709341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).