[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate

C14H18O3 — CID 13066161

IUPAC[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(=O)Cc1ccccc1OC(=O)C(C)(C)C
InChIInChI=1S/C14H18O3/c1-10(15)9-11-7-5-6-8-12(11)17-13(16)14(2,3)4/h5-8H,9H2,1-4H3
InChIKeyMBQHOVSIXGPENT-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.77
Rot. Bonds3

About [2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate

[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 13066161) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is [2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate
PubChem CID13066161
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(=O)Cc1ccccc1OC(=O)C(C)(C)C
InChIInChI=1S/C14H18O3/c1-10(15)9-11-7-5-6-8-12(11)17-13(16)14(2,3)4/h5-8H,9H2,1-4H3
InChIKeyMBQHOVSIXGPENT-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 89389905
bis(2-ethylphenyl) 2,2-dimethylpropanedioate
CID 91723973
(2-ethylphenyl) 2,2-dimethylbutanoate
CID 174752063
1-[2-(2-methoxypropan-2-yl)phenyl]propan-2-one
CID 117114917
[2-methoxy-6-(2-oxopropyl)anilino] 2,2-dimethylpropanoate
CID 175297519
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
CID 67574318
1-(2-butoxyphenyl)propan-2-one
CID 82161473
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327
[2-(2-oxopropyl)phenyl] 3-chlorobenzoate
CID 687479
[2-(2-chloro-2-oxoethyl)phenyl] acetate
CID 22613781

Frequently Asked Questions

What is the IUPAC name of [2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate (CID 13066161) is [2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate is CC(=O)Cc1ccccc1OC(=O)C(C)(C)C.
What is the InChIKey of [2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is MBQHOVSIXGPENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(15)9-11-7-5-6-8-12(11)17-13(16)14(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of [2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate?
[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 234.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 13066161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).