ethyl 2-(2-methylcyclopropanecarbonyl)butanoate

C11H18O3 — CID 65420657

IUPACethyl 2-(2-methylcyclopropanecarbonyl)butanoate
SMILESCCOC(=O)C(CC)C(=O)C1CC1C
InChIInChI=1S/C11H18O3/c1-4-8(11(13)14-5-2)10(12)9-6-7(9)3/h7-9H,4-6H2,1-3H3
InChIKeyLBMHDDDJSMEROY-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds5

About ethyl 2-(2-methylcyclopropanecarbonyl)butanoate

ethyl 2-(2-methylcyclopropanecarbonyl)butanoate (PubChem CID 65420657) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2-(2-methylcyclopropanecarbonyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(2-methylcyclopropanecarbonyl)butanoate
PubChem CID65420657
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2-(2-methylcyclopropanecarbonyl)butanoate
SMILESCCOC(=O)C(CC)C(=O)C1CC1C
InChIInChI=1S/C11H18O3/c1-4-8(11(13)14-5-2)10(12)9-6-7(9)3/h7-9H,4-6H2,1-3H3
InChIKeyLBMHDDDJSMEROY-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.80
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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Related Compounds

ethyl 2-(3-methylcyclopentanecarbonyl)butanoate
CID 65413196
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate
CID 174749024
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl 2-(4-methylcyclohexanecarbonyl)pentanoate
CID 83049892
trans-propyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 93032108
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125
ethyl 2-(cyclopropanecarbonyl)pentanoate
CID 83049474
ethyl 4-(2-methylcyclopropyl)-4-oxobutanoate
CID 66322746
2-methyl-1-[(2S)-2-methylcyclopropyl]propan-1-one
CID 166581252
diethyl 2-(iodomethyl)propanedioate
CID 71339629
1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate
CID 57172594

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylcyclopropanecarbonyl)butanoate?
The IUPAC name of ethyl 2-(2-methylcyclopropanecarbonyl)butanoate (CID 65420657) is ethyl 2-(2-methylcyclopropanecarbonyl)butanoate.
What is the SMILES notation for ethyl 2-(2-methylcyclopropanecarbonyl)butanoate?
The canonical SMILES for ethyl 2-(2-methylcyclopropanecarbonyl)butanoate is CCOC(=O)C(CC)C(=O)C1CC1C.
What is the InChIKey of ethyl 2-(2-methylcyclopropanecarbonyl)butanoate?
The InChIKey is LBMHDDDJSMEROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-8(11(13)14-5-2)10(12)9-6-7(9)3/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(2-methylcyclopropanecarbonyl)butanoate?
ethyl 2-(2-methylcyclopropanecarbonyl)butanoate has a molecular weight of 198.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylcyclopropanecarbonyl)butanoate is sourced from PubChem (CID 65420657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).