(2-ethoxy-4-formylphenyl) 2-methylpropanoate

C13H16O4 — CID 673160

IUPAC(2-ethoxy-4-formylphenyl) 2-methylpropanoate
SMILESCCOc1cc(C=O)ccc1OC(=O)C(C)C
InChIInChI=1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3
InChIKeyBTCQMCOBMIXUCG-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.46
Rot. Bonds5

About (2-ethoxy-4-formylphenyl) 2-methylpropanoate

(2-ethoxy-4-formylphenyl) 2-methylpropanoate (PubChem CID 673160) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2-ethoxy-4-formylphenyl) 2-methylpropanoate.

Molecular Properties

Compound Name(2-ethoxy-4-formylphenyl) 2-methylpropanoate
PubChem CID673160
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2-ethoxy-4-formylphenyl) 2-methylpropanoate
SMILESCCOc1cc(C=O)ccc1OC(=O)C(C)C
InChIInChI=1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3
InChIKeyBTCQMCOBMIXUCG-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-4-formylphenyl) 2-methylpropanoate?
The IUPAC name of (2-ethoxy-4-formylphenyl) 2-methylpropanoate (CID 673160) is (2-ethoxy-4-formylphenyl) 2-methylpropanoate.
What is the SMILES notation for (2-ethoxy-4-formylphenyl) 2-methylpropanoate?
The canonical SMILES for (2-ethoxy-4-formylphenyl) 2-methylpropanoate is CCOc1cc(C=O)ccc1OC(=O)C(C)C.
What is the InChIKey of (2-ethoxy-4-formylphenyl) 2-methylpropanoate?
The InChIKey is BTCQMCOBMIXUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3.
What are the key properties of (2-ethoxy-4-formylphenyl) 2-methylpropanoate?
(2-ethoxy-4-formylphenyl) 2-methylpropanoate has a molecular weight of 236.27 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-4-formylphenyl) 2-methylpropanoate is sourced from PubChem (CID 673160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).