methyl 1-(3-oxobutanoyl)cyclopropane-1-carboxylate

C9H12O4 — CID 139219158

IUPACmethyl 1-(3-oxobutanoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)CC(C)=O)CC1
InChIInChI=1S/C9H12O4/c1-6(10)5-7(11)9(3-4-9)8(12)13-2/h3-5H2,1-2H3
InChIKeyOCRVPKOEKIGPKR-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.49
Rot. Bonds4

About methyl 1-(3-oxobutanoyl)cyclopropane-1-carboxylate

methyl 1-(3-oxobutanoyl)cyclopropane-1-carboxylate (PubChem CID 139219158) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 1-(3-oxobutanoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-oxobutanoyl)cyclopropane-1-carboxylate
PubChem CID139219158
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl 1-(3-oxobutanoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)CC(C)=O)CC1
InChIInChI=1S/C9H12O4/c1-6(10)5-7(11)9(3-4-9)8(12)13-2/h3-5H2,1-2H3
InChIKeyOCRVPKOEKIGPKR-UHFFFAOYSA-N
XLogP0.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(3-oxobutanoyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(3-oxobutanoyl)cyclopropane-1-carboxylate (CID 139219158) is methyl 1-(3-oxobutanoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-oxobutanoyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(3-oxobutanoyl)cyclopropane-1-carboxylate is COC(=O)C1(C(=O)CC(C)=O)CC1.
What is the InChIKey of methyl 1-(3-oxobutanoyl)cyclopropane-1-carboxylate?
The InChIKey is OCRVPKOEKIGPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(10)5-7(11)9(3-4-9)8(12)13-2/h3-5H2,1-2H3.
What are the key properties of methyl 1-(3-oxobutanoyl)cyclopropane-1-carboxylate?
methyl 1-(3-oxobutanoyl)cyclopropane-1-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-oxobutanoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 139219158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).