ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate

C14H17ClO3 — CID 24974939

IUPACethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate
SMILESCCOC(=O)C(C(=O)Cl)C(C)(C)c1ccccc1
InChIInChI=1S/C14H17ClO3/c1-4-18-13(17)11(12(15)16)14(2,3)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3
InChIKeyBLLZGDKROYOGMP-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.91
Rot. Bonds5

About ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate

ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate (PubChem CID 24974939) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate
PubChem CID24974939
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate
SMILESCCOC(=O)C(C(=O)Cl)C(C)(C)c1ccccc1
InChIInChI=1S/C14H17ClO3/c1-4-18-13(17)11(12(15)16)14(2,3)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3
InChIKeyBLLZGDKROYOGMP-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
2-(1,1-diphenylethyl)propanedioyl dichloride
CID 139978063
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate
CID 102106663
ethyl (2R)-2-(2-phenylpropan-2-ylamino)propanoate
CID 131738265
ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate
CID 55179596
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
(2R)-2-amino-2-phenylpropanoyl chloride
CID 141365713
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl 4-amino-2-hydroxy-5-methyl-5-(4-phenylphenyl)hexanoate
CID 77440920
diethyl 2-bromopropanedioate;toluene
CID 174851876

Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate?
The IUPAC name of ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate (CID 24974939) is ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate.
What is the SMILES notation for ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate?
The canonical SMILES for ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate is CCOC(=O)C(C(=O)Cl)C(C)(C)c1ccccc1.
What is the InChIKey of ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate?
The InChIKey is BLLZGDKROYOGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-4-18-13(17)11(12(15)16)14(2,3)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3.
What are the key properties of ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate?
ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate has a molecular weight of 268.74 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate is sourced from PubChem (CID 24974939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).