ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate

C12H12O3 — CID 165451931

IUPACethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(O)cc1C
InChIInChI=1S/C12H12O3/c1-3-15-12(14)7-5-10-4-6-11(13)8-9(10)2/h4,6,8,13H,3H2,1-2H3
InChIKeyWHHWMXRNXOMHBY-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.62
Rot. Bonds1

About ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate

ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate (PubChem CID 165451931) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate
PubChem CID165451931
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Nameethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(O)cc1C
InChIInChI=1S/C12H12O3/c1-3-15-12(14)7-5-10-4-6-11(13)8-9(10)2/h4,6,8,13H,3H2,1-2H3
InChIKeyWHHWMXRNXOMHBY-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

ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate
CID 15937351
ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate
CID 107514271
ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate
CID 165458923
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
CID 53434762
ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate
CID 67099338
ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
ethyl 3-pyren-2-ylprop-2-ynoate
CID 102205484
methyl 3-(4-chloro-2-methylphenyl)prop-2-ynoate
CID 103920576
methyl 3-(4-bromo-2-methylphenyl)prop-2-ynoate
CID 64534792
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate?
The IUPAC name of ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate (CID 165451931) is ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate is CCOC(=O)C#Cc1ccc(O)cc1C.
What is the InChIKey of ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate?
The InChIKey is WHHWMXRNXOMHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-3-15-12(14)7-5-10-4-6-11(13)8-9(10)2/h4,6,8,13H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate?
ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-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 ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate is sourced from PubChem (CID 165451931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).