3,3-dibutoxy-4-(3-methoxypropyl)dodecane

C₂₄H₅₀O₃ — CID 158251211

About 3,3-dibutoxy-4-(3-methoxypropyl)dodecane

3,3-dibutoxy-4-(3-methoxypropyl)dodecane (PubChem CID 158251211) has the molecular formula C₂₄H₅₀O₃ and a molecular weight of 386.66 g/mol. Its IUPAC name is 3,3-dibutoxy-4-(3-methoxypropyl)dodecane.

Molecular Properties

• Compound Name: 3,3-dibutoxy-4-(3-methoxypropyl)dodecane
• PubChem CID: 158251211
• Molecular Formula: C₂₄H₅₀O₃
• Molecular Weight: 386.66 g/mol
• Exact Mass: 386.38
• IUPAC Name: 3,3-dibutoxy-4-(3-methoxypropyl)dodecane
• SMILES: CCCCCCCCC(CCCOC)C(CC)(OCCCC)OCCCC
• InChI: InChI=1S/C24H50O3/c1-6-10-13-14-15-16-18-23(19-17-20-25-5)24(9-4,26-21-11-7-2)27-22-12-8-3/h23H,6-22H2,1-5H3
• InChIKey: BYUXFYHTRJRHLM-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.66
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutoxy-4-(3-methoxypropyl)dodecane?

The IUPAC name of 3,3-dibutoxy-4-(3-methoxypropyl)dodecane (CID 158251211) is 3,3-dibutoxy-4-(3-methoxypropyl)dodecane.

What is the SMILES notation for 3,3-dibutoxy-4-(3-methoxypropyl)dodecane?

The canonical SMILES for 3,3-dibutoxy-4-(3-methoxypropyl)dodecane is CCCCCCCCC(CCCOC)C(CC)(OCCCC)OCCCC.

What is the InChIKey of 3,3-dibutoxy-4-(3-methoxypropyl)dodecane?

The InChIKey is BYUXFYHTRJRHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O3/c1-6-10-13-14-15-16-18-23(19-17-20-25-5)24(9-4,26-21-11-7-2)27-22-12-8-3/h23H,6-22H2,1-5H3.

What are the key properties of 3,3-dibutoxy-4-(3-methoxypropyl)dodecane?

3,3-dibutoxy-4-(3-methoxypropyl)dodecane has a molecular weight of 386.66 g/mol, XLogP of 7.52, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dibutoxy-4-(3-methoxypropyl)dodecane is sourced from PubChem (CID 158251211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158251211 — identifiers, structure, computed properties (public domain)

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