ethyl 2-(2,2-dimethylpropanoyloxy)benzoate

C14H18O4 — CID 71314327

IUPACethyl 2-(2,2-dimethylpropanoyloxy)benzoate
SMILESCCOC(=O)c1ccccc1OC(=O)C(C)(C)C
InChIInChI=1S/C14H18O4/c1-5-17-12(15)10-8-6-7-9-11(10)18-13(16)14(2,3)4/h6-9H,5H2,1-4H3
InChIKeyGVCRFPHVGIWUIR-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.81
Rot. Bonds3

About ethyl 2-(2,2-dimethylpropanoyloxy)benzoate

ethyl 2-(2,2-dimethylpropanoyloxy)benzoate (PubChem CID 71314327) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylpropanoyloxy)benzoate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylpropanoyloxy)benzoate
PubChem CID71314327
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 2-(2,2-dimethylpropanoyloxy)benzoate
SMILESCCOC(=O)c1ccccc1OC(=O)C(C)(C)C
InChIInChI=1S/C14H18O4/c1-5-17-12(15)10-8-6-7-9-11(10)18-13(16)14(2,3)4/h6-9H,5H2,1-4H3
InChIKeyGVCRFPHVGIWUIR-UHFFFAOYSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate
CID 174963814
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835
(2-ethoxycarbonylphenoxy)carbonyloxy-hydroxy-oxophosphanium
CID 67639129
4-(2-ethoxycarbonylphenoxy)carbonylbenzoate
CID 18428931
ethyl 2-acetyloxybenzoate;pyridine
CID 174842838
ethyl 2-(4-bromophenoxy)benzoate
CID 23464800
ethyl 2-(cyclohexanecarbonyloxy)benzoate
CID 151472911
ethyl 2-prop-1-enoxybenzoate
CID 57040504
(2-ethoxycarbonylphenoxy)-N-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phosphonamidic acid
CID 69000483
ethyl 2-(3-methoxypropoxy)benzoate
CID 54075069

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethylpropanoyloxy)benzoate?
The IUPAC name of ethyl 2-(2,2-dimethylpropanoyloxy)benzoate (CID 71314327) is ethyl 2-(2,2-dimethylpropanoyloxy)benzoate.
What is the SMILES notation for ethyl 2-(2,2-dimethylpropanoyloxy)benzoate?
The canonical SMILES for ethyl 2-(2,2-dimethylpropanoyloxy)benzoate is CCOC(=O)c1ccccc1OC(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-(2,2-dimethylpropanoyloxy)benzoate?
The InChIKey is GVCRFPHVGIWUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-17-12(15)10-8-6-7-9-11(10)18-13(16)14(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 2-(2,2-dimethylpropanoyloxy)benzoate?
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate has a molecular weight of 250.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylpropanoyloxy)benzoate is sourced from PubChem (CID 71314327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).