2-acetyl-2-methylcyclopropan-1-one

C6H8O2 — CID 58194854

IUPAC2-acetyl-2-methylcyclopropan-1-one
SMILESCC(=O)C1(C)CC1=O
InChIInChI=1S/C6H8O2/c1-4(7)6(2)3-5(6)8/h3H2,1-2H3
InChIKeyJAZAXMFJFYOTGR-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.55
Rot. Bonds1

About 2-acetyl-2-methylcyclopropan-1-one

2-acetyl-2-methylcyclopropan-1-one (PubChem CID 58194854) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-acetyl-2-methylcyclopropan-1-one.

Molecular Properties

Compound Name2-acetyl-2-methylcyclopropan-1-one
PubChem CID58194854
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2-acetyl-2-methylcyclopropan-1-one
SMILESCC(=O)C1(C)CC1=O
InChIInChI=1S/C6H8O2/c1-4(7)6(2)3-5(6)8/h3H2,1-2H3
InChIKeyJAZAXMFJFYOTGR-UHFFFAOYSA-N
XLogP0.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-methylcyclopropan-1-one?
The IUPAC name of 2-acetyl-2-methylcyclopropan-1-one (CID 58194854) is 2-acetyl-2-methylcyclopropan-1-one.
What is the SMILES notation for 2-acetyl-2-methylcyclopropan-1-one?
The canonical SMILES for 2-acetyl-2-methylcyclopropan-1-one is CC(=O)C1(C)CC1=O.
What is the InChIKey of 2-acetyl-2-methylcyclopropan-1-one?
The InChIKey is JAZAXMFJFYOTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-4(7)6(2)3-5(6)8/h3H2,1-2H3.
What are the key properties of 2-acetyl-2-methylcyclopropan-1-one?
2-acetyl-2-methylcyclopropan-1-one has a molecular weight of 112.13 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-methylcyclopropan-1-one is sourced from PubChem (CID 58194854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).