methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate

C12H12O3 — CID 170469065

IUPACmethyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(O)c(C)c1
InChIInChI=1S/C12H12O3/c1-9-8-10(6-7-11(9)13)4-3-5-12(14)15-2/h6-8,13H,5H2,1-2H3
InChIKeyVZFBTCULLJQETM-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.62
Rot. Bonds1

About methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate

methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate (PubChem CID 170469065) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
PubChem CID170469065
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(O)c(C)c1
InChIInChI=1S/C12H12O3/c1-9-8-10(6-7-11(9)13)4-3-5-12(14)15-2/h6-8,13H,5H2,1-2H3
InChIKeyVZFBTCULLJQETM-UHFFFAOYSA-N
XLogP1.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559
methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
CID 170469922
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
CID 170469772
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
CID 170469940
methyl 4-(3-chloro-4-sulfamoylphenyl)but-3-ynoate
CID 170470135
methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate
CID 170469072
methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate
CID 170469653

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate?
The IUPAC name of methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate (CID 170469065) is methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate is COC(=O)CC#Cc1ccc(O)c(C)c1.
What is the InChIKey of methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate?
The InChIKey is VZFBTCULLJQETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-9-8-10(6-7-11(9)13)4-3-5-12(14)15-2/h6-8,13H,5H2,1-2H3.
What are the key properties of methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate?
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate has a molecular weight of 204.22 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate is sourced from PubChem (CID 170469065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).