But-3-en-2-one;methane;3-methylbut-3-en-2-one

C₁₁H₂₂O₂ — CID 159829669

About But-3-en-2-one;methane;3-methylbut-3-en-2-one

But-3-en-2-one;methane;3-methylbut-3-en-2-one (PubChem CID 159829669) has the molecular formula C₁₁H₂₂O₂ and a molecular weight of 186.29 g/mol. Its IUPAC name is but-3-en-2-one;methane;3-methylbut-3-en-2-one.

Molecular Properties

• Compound Name: But-3-en-2-one;methane;3-methylbut-3-en-2-one
• PubChem CID: 159829669
• Molecular Formula: C₁₁H₂₂O₂
• Molecular Weight: 186.29 g/mol
• Exact Mass: 186.16
• IUPAC Name: but-3-en-2-one;methane;3-methylbut-3-en-2-one
• SMILES: C.C.C=C(C)C(C)=O.C=CC(C)=O
• InChI: InChI=1S/C5H8O.C4H6O.2CH4/c1-4(2)5(3)6;1-3-4(2)5;;/h1H2,2-3H3;3H,1H2,2H3;2*1H4
• InChIKey: NNHKSHFWSSAXHD-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	186.29
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of But-3-en-2-one;methane;3-methylbut-3-en-2-one?

The IUPAC name of But-3-en-2-one;methane;3-methylbut-3-en-2-one (CID 159829669) is but-3-en-2-one;methane;3-methylbut-3-en-2-one.

What is the SMILES notation for But-3-en-2-one;methane;3-methylbut-3-en-2-one?

The canonical SMILES for But-3-en-2-one;methane;3-methylbut-3-en-2-one is C.C.C=C(C)C(C)=O.C=CC(C)=O.

What is the InChIKey of But-3-en-2-one;methane;3-methylbut-3-en-2-one?

The InChIKey is NNHKSHFWSSAXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O.C4H6O.2CH4/c1-4(2)5(3)6;1-3-4(2)5;;/h1H2,2-3H3;3H,1H2,2H3;2*1H4.

What are the key properties of But-3-en-2-one;methane;3-methylbut-3-en-2-one?

But-3-en-2-one;methane;3-methylbut-3-en-2-one has a molecular weight of 186.29 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for But-3-en-2-one;methane;3-methylbut-3-en-2-one is sourced from PubChem (CID 159829669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159829669 — identifiers, structure, computed properties (public domain)

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