3-methoxy-3-methyl-1-propa-1,2-dienoxybutane

C₉H₁₆O₂ — CID 135071461

About 3-methoxy-3-methyl-1-propa-1,2-dienoxybutane

3-methoxy-3-methyl-1-propa-1,2-dienoxybutane (PubChem CID 135071461) has the molecular formula C₉H₁₆O₂ and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-methoxy-3-methyl-1-propa-1,2-dienoxybutane.

Molecular Properties

• Compound Name: 3-methoxy-3-methyl-1-propa-1,2-dienoxybutane
• PubChem CID: 135071461
• Molecular Formula: C₉H₁₆O₂
• Molecular Weight: 156.22 g/mol
• Exact Mass: 156.12
• IUPAC Name: 3-methoxy-3-methyl-1-propa-1,2-dienoxybutane
• SMILES: C=C=COCCC(C)(C)OC
• InChI: InChI=1S/C9H16O2/c1-5-7-11-8-6-9(2,3)10-4/h7H,1,6,8H2,2-4H3
• InChIKey: DZHHTYGKWIRXGP-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	156.22
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-1-propa-1,2-dienoxybutane?

The IUPAC name of 3-methoxy-3-methyl-1-propa-1,2-dienoxybutane (CID 135071461) is 3-methoxy-3-methyl-1-propa-1,2-dienoxybutane.

What is the SMILES notation for 3-methoxy-3-methyl-1-propa-1,2-dienoxybutane?

The canonical SMILES for 3-methoxy-3-methyl-1-propa-1,2-dienoxybutane is C=C=COCCC(C)(C)OC.

What is the InChIKey of 3-methoxy-3-methyl-1-propa-1,2-dienoxybutane?

The InChIKey is DZHHTYGKWIRXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-7-11-8-6-9(2,3)10-4/h7H,1,6,8H2,2-4H3.

What are the key properties of 3-methoxy-3-methyl-1-propa-1,2-dienoxybutane?

3-methoxy-3-methyl-1-propa-1,2-dienoxybutane has a molecular weight of 156.22 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-3-methyl-1-propa-1,2-dienoxybutane is sourced from PubChem (CID 135071461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135071461 — identifiers, structure, computed properties (public domain)

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