methyl 3-(2-methylcyclopropyl)-3-oxopropanoate

C8H12O3 — CID 130037392

IUPACmethyl 3-(2-methylcyclopropyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1CC1C
InChIInChI=1S/C8H12O3/c1-5-3-6(5)7(9)4-8(10)11-2/h5-6H,3-4H2,1-2H3
InChIKeyJKQNHECHELGMIL-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.77
Rot. Bonds3

About methyl 3-(2-methylcyclopropyl)-3-oxopropanoate

methyl 3-(2-methylcyclopropyl)-3-oxopropanoate (PubChem CID 130037392) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 3-(2-methylcyclopropyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-methylcyclopropyl)-3-oxopropanoate
PubChem CID130037392
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 3-(2-methylcyclopropyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)C1CC1C
InChIInChI=1S/C8H12O3/c1-5-3-6(5)7(9)4-8(10)11-2/h5-6H,3-4H2,1-2H3
InChIKeyJKQNHECHELGMIL-UHFFFAOYSA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 3-(2-methylcyclopropyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(2-methylcyclopropyl)-3-oxopropanoate (CID 130037392) is methyl 3-(2-methylcyclopropyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2-methylcyclopropyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2-methylcyclopropyl)-3-oxopropanoate is COC(=O)CC(=O)C1CC1C.
What is the InChIKey of methyl 3-(2-methylcyclopropyl)-3-oxopropanoate?
The InChIKey is JKQNHECHELGMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-3-6(5)7(9)4-8(10)11-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 3-(2-methylcyclopropyl)-3-oxopropanoate?
methyl 3-(2-methylcyclopropyl)-3-oxopropanoate has a molecular weight of 156.18 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylcyclopropyl)-3-oxopropanoate is sourced from PubChem (CID 130037392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).