(2-ethoxyphenyl) 2-methylbutanoate

C13H18O3 — CID 118040361

IUPAC(2-ethoxyphenyl) 2-methylbutanoate
SMILESCCOc1ccccc1OC(=O)C(C)CC
InChIInChI=1S/C13H18O3/c1-4-10(3)13(14)16-12-9-7-6-8-11(12)15-5-2/h6-10H,4-5H2,1-3H3
InChIKeyWBPHNCCFVOZCHR-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.04
Rot. Bonds5

About (2-ethoxyphenyl) 2-methylbutanoate

(2-ethoxyphenyl) 2-methylbutanoate (PubChem CID 118040361) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2-ethoxyphenyl) 2-methylbutanoate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 2-methylbutanoate
PubChem CID118040361
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2-ethoxyphenyl) 2-methylbutanoate
SMILESCCOc1ccccc1OC(=O)C(C)CC
InChIInChI=1S/C13H18O3/c1-4-10(3)13(14)16-12-9-7-6-8-11(12)15-5-2/h6-10H,4-5H2,1-3H3
InChIKeyWBPHNCCFVOZCHR-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-ethoxyphenyl) 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
ethane;(2-ethoxyphenyl) 2-butan-2-ylbenzoate
CID 118039954
2-(2-ethoxyphenoxy)propanoic acid
CID 16771653
methyl 2-(2-ethoxyphenoxy)propanoate
CID 60643182
(10-bromoanthracen-9-yl) 2-methylbutanoate
CID 58341696
[4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 159340943
(2-ethoxyphenyl) 4-propan-2-ylbenzoate
CID 1406532
2-amino-1-(2-ethoxyphenyl)butan-1-one
CID 116583912
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
(2-ethoxyphenyl) hex-3-ynoate
CID 118039851

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 2-methylbutanoate?
The IUPAC name of (2-ethoxyphenyl) 2-methylbutanoate (CID 118040361) is (2-ethoxyphenyl) 2-methylbutanoate.
What is the SMILES notation for (2-ethoxyphenyl) 2-methylbutanoate?
The canonical SMILES for (2-ethoxyphenyl) 2-methylbutanoate is CCOc1ccccc1OC(=O)C(C)CC.
What is the InChIKey of (2-ethoxyphenyl) 2-methylbutanoate?
The InChIKey is WBPHNCCFVOZCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-10(3)13(14)16-12-9-7-6-8-11(12)15-5-2/h6-10H,4-5H2,1-3H3.
What are the key properties of (2-ethoxyphenyl) 2-methylbutanoate?
(2-ethoxyphenyl) 2-methylbutanoate has a molecular weight of 222.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 2-methylbutanoate is sourced from PubChem (CID 118040361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).