Ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one

C₂₀H₃₄O₂ — CID 163265020

About Ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one

Ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one (PubChem CID 163265020) has the molecular formula C₂₀H₃₄O₂ and a molecular weight of 306.49 g/mol. Its IUPAC name is ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one.

Molecular Properties

• Compound Name: Ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one
• PubChem CID: 163265020
• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.49 g/mol
• Exact Mass: 306.26
• IUPAC Name: ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one
• SMILES: CC.CCCC(=O)C(C)C.Cc1ccc(C(=O)C(C)C)cc1
• InChI: InChI=1S/C11H14O.C7H14O.C2H6/c1-8(2)11(12)10-6-4-9(3)5-7-10;1-4-5-7(8)6(2)3;1-2/h4-8H,1-3H3;6H,4-5H2,1-3H3;1-2H3
• InChIKey: QFAIRSUOBUIYJF-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	306.49
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one?

The IUPAC name of Ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one (CID 163265020) is ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one.

What is the SMILES notation for Ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one?

The canonical SMILES for Ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one is CC.CCCC(=O)C(C)C.Cc1ccc(C(=O)C(C)C)cc1.

What is the InChIKey of Ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one?

The InChIKey is QFAIRSUOBUIYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C7H14O.C2H6/c1-8(2)11(12)10-6-4-9(3)5-7-10;1-4-5-7(8)6(2)3;1-2/h4-8H,1-3H3;6H,4-5H2,1-3H3;1-2H3.

What are the key properties of Ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one?

Ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one has a molecular weight of 306.49 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 163265020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163265020 — identifiers, structure, computed properties (public domain)

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