ethyl 3-cyclopropyl-4-oxobutanoate

C9H14O3 — CID 178200047

IUPACethyl 3-cyclopropyl-4-oxobutanoate
SMILESCCOC(=O)CC(C=O)C1CC1
InChIInChI=1S/C9H14O3/c1-2-12-9(11)5-8(6-10)7-3-4-7/h6-8H,2-5H2,1H3
InChIKeyNBCWANXFIKSWJC-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds5

About ethyl 3-cyclopropyl-4-oxobutanoate

ethyl 3-cyclopropyl-4-oxobutanoate (PubChem CID 178200047) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-4-oxobutanoate
PubChem CID178200047
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 3-cyclopropyl-4-oxobutanoate
SMILESCCOC(=O)CC(C=O)C1CC1
InChIInChI=1S/C9H14O3/c1-2-12-9(11)5-8(6-10)7-3-4-7/h6-8H,2-5H2,1H3
InChIKeyNBCWANXFIKSWJC-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-4-oxobutanoate?
The IUPAC name of ethyl 3-cyclopropyl-4-oxobutanoate (CID 178200047) is ethyl 3-cyclopropyl-4-oxobutanoate.
What is the SMILES notation for ethyl 3-cyclopropyl-4-oxobutanoate?
The canonical SMILES for ethyl 3-cyclopropyl-4-oxobutanoate is CCOC(=O)CC(C=O)C1CC1.
What is the InChIKey of ethyl 3-cyclopropyl-4-oxobutanoate?
The InChIKey is NBCWANXFIKSWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-12-9(11)5-8(6-10)7-3-4-7/h6-8H,2-5H2,1H3.
What are the key properties of ethyl 3-cyclopropyl-4-oxobutanoate?
ethyl 3-cyclopropyl-4-oxobutanoate has a molecular weight of 170.21 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-4-oxobutanoate is sourced from PubChem (CID 178200047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).