ethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate

C12H20O3 — CID 139604815

IUPACethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1(CC(C)C)CC1
InChIInChI=1S/C12H20O3/c1-4-15-11(14)7-10(13)12(5-6-12)8-9(2)3/h9H,4-8H2,1-3H3
InChIKeyGIKNZCUEHINVDE-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.34
Rot. Bonds6

About ethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate

ethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate (PubChem CID 139604815) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate
PubChem CID139604815
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1(CC(C)C)CC1
InChIInChI=1S/C12H20O3/c1-4-15-11(14)7-10(13)12(5-6-12)8-9(2)3/h9H,4-8H2,1-3H3
InChIKeyGIKNZCUEHINVDE-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.34
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

potassium;diethyl propanedioate;sulfanide
CID 159289328
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
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diethyl propanedioate;3-methylpentane
CID 174912983
1-(2-methylpropyl)cyclopropane-1-carbonyl chloride
CID 139221866
ethyl 1-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]cyclopropane-1-carboxylate
CID 69183026
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
ethyl 4,6-dimethyl-3-oxoheptanoate
CID 174479071
butane;diethyl propanedioate
CID 87110467
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
ethyl (4S)-4,5-dimethyl-3-oxohexanoate
CID 118282267

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate (CID 139604815) is ethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate is CCOC(=O)CC(=O)C1(CC(C)C)CC1.
What is the InChIKey of ethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate?
The InChIKey is GIKNZCUEHINVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-15-11(14)7-10(13)12(5-6-12)8-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate?
ethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate has a molecular weight of 212.29 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(2-methylpropyl)cyclopropyl]-3-oxopropanoate is sourced from PubChem (CID 139604815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).