1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate

C₂₂H₄₂O₄ — CID 170431173

About 1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate

1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate (PubChem CID 170431173) has the molecular formula C₂₂H₄₂O₄ and a molecular weight of 370.57 g/mol. Its IUPAC name is 1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate.

Molecular Properties

• Compound Name: 1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate
• PubChem CID: 170431173
• Molecular Formula: C₂₂H₄₂O₄
• Molecular Weight: 370.57 g/mol
• Exact Mass: 370.31
• IUPAC Name: 1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate
• SMILES: CCCCCCCCCCOC(=O)C(C)C(=O)OC(CC)CCCCC
• InChI: InChI=1S/C22H42O4/c1-5-8-10-11-12-13-14-16-18-25-21(23)19(4)22(24)26-20(7-3)17-15-9-6-2/h19-20H,5-18H2,1-4H3
• InChIKey: RWLFYSJSPPWLKT-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.57
LogP ≤ 5	6.21
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate?

The IUPAC name of 1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate (CID 170431173) is 1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate.

What is the SMILES notation for 1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate?

The canonical SMILES for 1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate is CCCCCCCCCCOC(=O)C(C)C(=O)OC(CC)CCCCC.

What is the InChIKey of 1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate?

The InChIKey is RWLFYSJSPPWLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-5-8-10-11-12-13-14-16-18-25-21(23)19(4)22(24)26-20(7-3)17-15-9-6-2/h19-20H,5-18H2,1-4H3.

What are the key properties of 1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate?

1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.21, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate is sourced from PubChem (CID 170431173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170431173 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.