ethyl 2-chloro-3-oxo-4-propoxybutanoate

C9H15ClO4 — CID 137394703

IUPACethyl 2-chloro-3-oxo-4-propoxybutanoate
SMILESCCCOCC(=O)C(Cl)C(=O)OCC
InChIInChI=1S/C9H15ClO4/c1-3-5-13-6-7(11)8(10)9(12)14-4-2/h8H,3-6H2,1-2H3
InChIKeyPVZGLICISHQSKU-UHFFFAOYSA-N
MW222.67 g/mol
LogP1.15
Rot. Bonds7

About ethyl 2-chloro-3-oxo-4-propoxybutanoate

ethyl 2-chloro-3-oxo-4-propoxybutanoate (PubChem CID 137394703) has the molecular formula C9H15ClO4 and a molecular weight of 222.67 g/mol. Its IUPAC name is ethyl 2-chloro-3-oxo-4-propoxybutanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-oxo-4-propoxybutanoate
PubChem CID137394703
Molecular FormulaC9H15ClO4
Molecular Weight222.67 g/mol
Exact Mass222.07
IUPAC Nameethyl 2-chloro-3-oxo-4-propoxybutanoate
SMILESCCCOCC(=O)C(Cl)C(=O)OCC
InChIInChI=1S/C9H15ClO4/c1-3-5-13-6-7(11)8(10)9(12)14-4-2/h8H,3-6H2,1-2H3
InChIKeyPVZGLICISHQSKU-UHFFFAOYSA-N
XLogP1.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-1-propoxypentan-2-one
CID 116707576
3-hydroxy-4-methyl-1-propoxypentan-2-one
CID 103455114
2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate
CID 134509528
3-ethoxy-4,4-dimethyl-1-propoxypentan-2-one
CID 116709951
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
diethyl 2-(2-propoxyethyl)propanedioate
CID 106454926
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
1-amino-3-propoxypropan-2-one
CID 116548438
ethyl acetate;methanol;1-propoxypropane
CID 175234331
1-cyclopropyl-1-hydroxy-3-propoxypropan-2-one
CID 103455690
ethyl 2-chloro-3-oxonon-8-enoate
CID 14175058
N-(2-aminopropyl)-N-methyl-2-propoxyacetamide
CID 107941599

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-oxo-4-propoxybutanoate?
The IUPAC name of ethyl 2-chloro-3-oxo-4-propoxybutanoate (CID 137394703) is ethyl 2-chloro-3-oxo-4-propoxybutanoate.
What is the SMILES notation for ethyl 2-chloro-3-oxo-4-propoxybutanoate?
The canonical SMILES for ethyl 2-chloro-3-oxo-4-propoxybutanoate is CCCOCC(=O)C(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-chloro-3-oxo-4-propoxybutanoate?
The InChIKey is PVZGLICISHQSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO4/c1-3-5-13-6-7(11)8(10)9(12)14-4-2/h8H,3-6H2,1-2H3.
What are the key properties of ethyl 2-chloro-3-oxo-4-propoxybutanoate?
ethyl 2-chloro-3-oxo-4-propoxybutanoate has a molecular weight of 222.67 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-oxo-4-propoxybutanoate is sourced from PubChem (CID 137394703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).