2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate

C14H17ClO3 — CID 155660628

IUPAC2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate
SMILESCC(C)(C)C(=O)C(=O)OCCc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO3/c1-14(2,3)12(16)13(17)18-9-8-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyQCGZXIWFMCVRLU-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.04
Rot. Bonds4

About 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate

2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate (PubChem CID 155660628) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate.

Molecular Properties

Compound Name2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate
PubChem CID155660628
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate
SMILESCC(C)(C)C(=O)C(=O)OCCc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO3/c1-14(2,3)12(16)13(17)18-9-8-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyQCGZXIWFMCVRLU-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate
CID 155660625
2-(4-chlorophenyl)ethyl carbamate
CID 90103604
2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91715952
1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione
CID 13228660
2-chloro-4-(4-chlorophenyl)-2-methylbutanamide
CID 67225206
6-(4-chlorophenyl)hexyl acetate
CID 139787467
2-(4-chlorophenyl)ethyl 4-(4-hydroxyphenyl)benzoate
CID 22287065
1-chloro-4-(2-chlorosulfonyloxyethyl)benzene
CID 88684759
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684
methyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370340
2-[4-[2-(4-chlorophenoxy)ethyl]phenyl]acetamide
CID 72937831
butyl 3-(4-chlorophenyl)propanoate
CID 24808099

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate?
The IUPAC name of 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate (CID 155660628) is 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate.
What is the SMILES notation for 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate?
The canonical SMILES for 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate is CC(C)(C)C(=O)C(=O)OCCc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate?
The InChIKey is QCGZXIWFMCVRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-14(2,3)12(16)13(17)18-9-8-10-4-6-11(15)7-5-10/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate?
2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate has a molecular weight of 268.74 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate is sourced from PubChem (CID 155660628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).