ethyl 4-cyclopropyl-3-oxobutanoate

C9H14O3 — CID 21099281

IUPACethyl 4-cyclopropyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1CC1
InChIInChI=1S/C9H14O3/c1-2-12-9(11)6-8(10)5-7-3-4-7/h7H,2-6H2,1H3
InChIKeyCIAYBTYUFUUVDE-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds5

About ethyl 4-cyclopropyl-3-oxobutanoate

ethyl 4-cyclopropyl-3-oxobutanoate (PubChem CID 21099281) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-3-oxobutanoate
PubChem CID21099281
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 4-cyclopropyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1CC1
InChIInChI=1S/C9H14O3/c1-2-12-9(11)6-8(10)5-7-3-4-7/h7H,2-6H2,1H3
InChIKeyCIAYBTYUFUUVDE-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
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-acetyloctanoate
CID 121790
Ethyl 2-acetylhexanoate
CID 95466
Ethyl 4-methyl-2-oxocyclohexanecarboxylate
CID 98162
Ethyl 2-oxocyclohexanecarboxylate
CID 95543
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Ethyl 5-methyl-3-oxohexanoate
CID 96344
Ethyl 3-cyclopropyl-3-oxopropanoate
CID 262979
Methyl 5-methyl-3-oxohexanoate
CID 121701
Ethyl 2-acetylnonanoate
CID 98975
3-Cyclopropyl-3-Oxopropionic Acid Methyl Ester
CID 10130016
Ethyl 2-methyl-3-oxohexanoate
CID 34537
Ethyl 6-methyl-3-oxoheptanoate
CID 15734035

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-3-oxobutanoate?
The IUPAC name of ethyl 4-cyclopropyl-3-oxobutanoate (CID 21099281) is ethyl 4-cyclopropyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-cyclopropyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-cyclopropyl-3-oxobutanoate is CCOC(=O)CC(=O)CC1CC1.
What is the InChIKey of ethyl 4-cyclopropyl-3-oxobutanoate?
The InChIKey is CIAYBTYUFUUVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-12-9(11)6-8(10)5-7-3-4-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 4-cyclopropyl-3-oxobutanoate?
ethyl 4-cyclopropyl-3-oxobutanoate has a molecular weight of 170.21 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-3-oxobutanoate is sourced from PubChem (CID 21099281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).