1-acetylcyclopropane-1-carboperoxoic acid

C6H8O4 — CID 118398871

IUPAC1-acetylcyclopropane-1-carboperoxoic acid
SMILESCC(=O)C1(C(=O)OO)CC1
InChIInChI=1S/C6H8O4/c1-4(7)6(2-3-6)5(8)10-9/h9H,2-3H2,1H3
InChIKeyHXQPWWXEYJIOBU-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.37
Rot. Bonds2

About 1-acetylcyclopropane-1-carboperoxoic acid

1-acetylcyclopropane-1-carboperoxoic acid (PubChem CID 118398871) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 1-acetylcyclopropane-1-carboperoxoic acid.

Molecular Properties

Compound Name1-acetylcyclopropane-1-carboperoxoic acid
PubChem CID118398871
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name1-acetylcyclopropane-1-carboperoxoic acid
SMILESCC(=O)C1(C(=O)OO)CC1
InChIInChI=1S/C6H8O4/c1-4(7)6(2-3-6)5(8)10-9/h9H,2-3H2,1H3
InChIKeyHXQPWWXEYJIOBU-UHFFFAOYSA-N
XLogP0.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetylcyclopropane-1-carboperoxoic acid?
The IUPAC name of 1-acetylcyclopropane-1-carboperoxoic acid (CID 118398871) is 1-acetylcyclopropane-1-carboperoxoic acid.
What is the SMILES notation for 1-acetylcyclopropane-1-carboperoxoic acid?
The canonical SMILES for 1-acetylcyclopropane-1-carboperoxoic acid is CC(=O)C1(C(=O)OO)CC1.
What is the InChIKey of 1-acetylcyclopropane-1-carboperoxoic acid?
The InChIKey is HXQPWWXEYJIOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-4(7)6(2-3-6)5(8)10-9/h9H,2-3H2,1H3.
What are the key properties of 1-acetylcyclopropane-1-carboperoxoic acid?
1-acetylcyclopropane-1-carboperoxoic acid has a molecular weight of 144.13 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylcyclopropane-1-carboperoxoic acid is sourced from PubChem (CID 118398871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).