ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate

C14H18O3 — CID 14485964

IUPACethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate
SMILESCCOC(=O)c1ccc(O)c(CC=C(C)C)c1
InChIInChI=1S/C14H18O3/c1-4-17-14(16)12-7-8-13(15)11(9-12)6-5-10(2)3/h5,7-9,15H,4,6H2,1-3H3
InChIKeyQOIOQZMIXLSVAI-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.08
Rot. Bonds4

About ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate

ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate (PubChem CID 14485964) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate
PubChem CID14485964
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate
SMILESCCOC(=O)c1ccc(O)c(CC=C(C)C)c1
InChIInChI=1S/C14H18O3/c1-4-17-14(16)12-7-8-13(15)11(9-12)6-5-10(2)3/h5,7-9,15H,4,6H2,1-3H3
InChIKeyQOIOQZMIXLSVAI-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate?
The IUPAC name of ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate (CID 14485964) is ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate.
What is the SMILES notation for ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate?
The canonical SMILES for ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate is CCOC(=O)c1ccc(O)c(CC=C(C)C)c1.
What is the InChIKey of ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate?
The InChIKey is QOIOQZMIXLSVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-17-14(16)12-7-8-13(15)11(9-12)6-5-10(2)3/h5,7-9,15H,4,6H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate?
ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate has a molecular weight of 234.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate is sourced from PubChem (CID 14485964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).