ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate

C11H19ClO3 — CID 134256135

IUPACethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate
SMILESCCOC(=O)C(C)(C)CC(C)(C)C(=O)Cl
InChIInChI=1S/C11H19ClO3/c1-6-15-9(14)11(4,5)7-10(2,3)8(12)13/h6-7H2,1-5H3
InChIKeyPOTSSVVRTYUQEK-UHFFFAOYSA-N
MW234.72 g/mol
LogP2.76
Rot. Bonds5

About ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate

ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate (PubChem CID 134256135) has the molecular formula C11H19ClO3 and a molecular weight of 234.72 g/mol. Its IUPAC name is ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate
PubChem CID134256135
Molecular FormulaC11H19ClO3
Molecular Weight234.72 g/mol
Exact Mass234.10
IUPAC Nameethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate
SMILESCCOC(=O)C(C)(C)CC(C)(C)C(=O)Cl
InChIInChI=1S/C11H19ClO3/c1-6-15-9(14)11(4,5)7-10(2,3)8(12)13/h6-7H2,1-5H3
InChIKeyPOTSSVVRTYUQEK-UHFFFAOYSA-N
XLogP2.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.72
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate
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3-ethoxy-2,2-dimethylpropanoyl chloride
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1-O-[2-(2-bromo-2-methylpropanoyl)oxyethyl] 5-O-ethyl 2-bromo-2,4,4-trimethylpentanedioate
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ethyl 2,2-dimethylpropanoate;hydrochloride
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CID 147985446

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate?
The IUPAC name of ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate (CID 134256135) is ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate.
What is the SMILES notation for ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate?
The canonical SMILES for ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate is CCOC(=O)C(C)(C)CC(C)(C)C(=O)Cl.
What is the InChIKey of ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate?
The InChIKey is POTSSVVRTYUQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO3/c1-6-15-9(14)11(4,5)7-10(2,3)8(12)13/h6-7H2,1-5H3.
What are the key properties of ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate?
ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate has a molecular weight of 234.72 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate is sourced from PubChem (CID 134256135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).