ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate

C14H16O3 — CID 170471182

IUPACethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccc(CO)c1C
InChIInChI=1S/C14H16O3/c1-3-17-14(16)9-5-7-12-6-4-8-13(10-15)11(12)2/h4,6,8,15H,3,9-10H2,1-2H3
InChIKeyQHOAZFJXXNTUBH-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.79
Rot. Bonds3

About ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate

ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate (PubChem CID 170471182) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
PubChem CID170471182
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccc(CO)c1C
InChIInChI=1S/C14H16O3/c1-3-17-14(16)9-5-7-12-6-4-8-13(10-15)11(12)2/h4,6,8,15H,3,9-10H2,1-2H3
InChIKeyQHOAZFJXXNTUBH-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate 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

ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid
CID 170471800
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
CID 170471084
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate
CID 170471785
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
ethyl 4-(2-anilinophenyl)but-3-ynoate
CID 170472213
2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid
CID 170471544
ethyl 4-(2-amino-6-methylphenyl)but-3-ynoate
CID 170470964

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate?
The IUPAC name of ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate (CID 170471182) is ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate.
What is the SMILES notation for ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate?
The canonical SMILES for ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate is CCOC(=O)CC#Cc1cccc(CO)c1C.
What is the InChIKey of ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate?
The InChIKey is QHOAZFJXXNTUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-17-14(16)9-5-7-12-6-4-8-13(10-15)11(12)2/h4,6,8,15H,3,9-10H2,1-2H3.
What are the key properties of ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate?
ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate has a molecular weight of 232.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate is sourced from PubChem (CID 170471182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).