Diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde

C₂₄H₄₂O₈ — CID 159810817

About Diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde

Diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde (PubChem CID 159810817) has the molecular formula C₂₄H₄₂O₈ and a molecular weight of 458.59 g/mol. Its IUPAC name is diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde.

Molecular Properties

• Compound Name: Diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde
• PubChem CID: 159810817
• Molecular Formula: C₂₄H₄₂O₈
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.29
• IUPAC Name: diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde
• SMILES: C=O.C=O.CCOC(=O)CC(CCC(C)CCCCC(CC(C)=O)C(C)=O)C(=O)OCC
• InChI: InChI=1S/C22H38O6.2CH2O/c1-6-27-21(25)15-20(22(26)28-7-2)13-12-16(3)10-8-9-11-19(18(5)24)14-17(4)23;2*1-2/h16,19-20H,6-15H2,1-5H3;2*1H2
• InChIKey: NKZOEKZCKLAXPS-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 120.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde?

The IUPAC name of Diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde (CID 159810817) is diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde.

What is the SMILES notation for Diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde?

The canonical SMILES for Diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde is C=O.C=O.CCOC(=O)CC(CCC(C)CCCCC(CC(C)=O)C(C)=O)C(=O)OCC.

What is the InChIKey of Diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde?

The InChIKey is NKZOEKZCKLAXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6.2CH2O/c1-6-27-21(25)15-20(22(26)28-7-2)13-12-16(3)10-8-9-11-19(18(5)24)14-17(4)23;2*1-2/h16,19-20H,6-15H2,1-5H3;2*1H2.

What are the key properties of Diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde?

Diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde has a molecular weight of 458.59 g/mol, XLogP of 3.91, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde is sourced from PubChem (CID 159810817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159810817 — identifiers, structure, computed properties (public domain)

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