propan-2-yl 3-chloro-4-oxobutanoate

C7H11ClO3 — CID 133060589

IUPACpropan-2-yl 3-chloro-4-oxobutanoate
SMILESCC(C)OC(=O)CC(Cl)C=O
InChIInChI=1S/C7H11ClO3/c1-5(2)11-7(10)3-6(8)4-9/h4-6H,3H2,1-2H3
InChIKeyVLMXWLSCVLUYFP-UHFFFAOYSA-N
MW178.61 g/mol
LogP1.13
Rot. Bonds4

About propan-2-yl 3-chloro-4-oxobutanoate

propan-2-yl 3-chloro-4-oxobutanoate (PubChem CID 133060589) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is propan-2-yl 3-chloro-4-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 3-chloro-4-oxobutanoate
PubChem CID133060589
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Namepropan-2-yl 3-chloro-4-oxobutanoate
SMILESCC(C)OC(=O)CC(Cl)C=O
InChIInChI=1S/C7H11ClO3/c1-5(2)11-7(10)3-6(8)4-9/h4-6H,3H2,1-2H3
InChIKeyVLMXWLSCVLUYFP-UHFFFAOYSA-N
XLogP1.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-chloro-4-oxobutanoate?
The IUPAC name of propan-2-yl 3-chloro-4-oxobutanoate (CID 133060589) is propan-2-yl 3-chloro-4-oxobutanoate.
What is the SMILES notation for propan-2-yl 3-chloro-4-oxobutanoate?
The canonical SMILES for propan-2-yl 3-chloro-4-oxobutanoate is CC(C)OC(=O)CC(Cl)C=O.
What is the InChIKey of propan-2-yl 3-chloro-4-oxobutanoate?
The InChIKey is VLMXWLSCVLUYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-5(2)11-7(10)3-6(8)4-9/h4-6H,3H2,1-2H3.
What are the key properties of propan-2-yl 3-chloro-4-oxobutanoate?
propan-2-yl 3-chloro-4-oxobutanoate has a molecular weight of 178.61 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-chloro-4-oxobutanoate is sourced from PubChem (CID 133060589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).