Formic acid;2-methylbutan-2-ylbenzene

C₁₂H₁₈O₂ — CID 158175832

About Formic acid;2-methylbutan-2-ylbenzene

Formic acid;2-methylbutan-2-ylbenzene (PubChem CID 158175832) has the molecular formula C₁₂H₁₈O₂ and a molecular weight of 194.27 g/mol. Its IUPAC name is formic acid;2-methylbutan-2-ylbenzene.

Molecular Properties

• Compound Name: Formic acid;2-methylbutan-2-ylbenzene
• PubChem CID: 158175832
• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.13
• IUPAC Name: formic acid;2-methylbutan-2-ylbenzene
• SMILES: CCC(C)(C)c1ccccc1.O=CO
• InChI: InChI=1S/C11H16.CH2O2/c1-4-11(2,3)10-8-6-5-7-9-10;2-1-3/h5-9H,4H2,1-3H3;1H,(H,2,3)
• InChIKey: FXZGWTCNQMGQBN-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	194.27
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Formic acid;2-methylbutan-2-ylbenzene?

The IUPAC name of Formic acid;2-methylbutan-2-ylbenzene (CID 158175832) is formic acid;2-methylbutan-2-ylbenzene.

What is the SMILES notation for Formic acid;2-methylbutan-2-ylbenzene?

The canonical SMILES for Formic acid;2-methylbutan-2-ylbenzene is CCC(C)(C)c1ccccc1.O=CO.

What is the InChIKey of Formic acid;2-methylbutan-2-ylbenzene?

The InChIKey is FXZGWTCNQMGQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.CH2O2/c1-4-11(2,3)10-8-6-5-7-9-10;2-1-3/h5-9H,4H2,1-3H3;1H,(H,2,3).

What are the key properties of Formic acid;2-methylbutan-2-ylbenzene?

Formic acid;2-methylbutan-2-ylbenzene has a molecular weight of 194.27 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Formic acid;2-methylbutan-2-ylbenzene is sourced from PubChem (CID 158175832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158175832 — identifiers, structure, computed properties (public domain)

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