methyl 4-(4-hydroxyphenyl)but-3-ynoate

C11H10O3 — CID 170468889

IUPACmethyl 4-(4-hydroxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(O)cc1
InChIInChI=1S/C11H10O3/c1-14-11(13)4-2-3-9-5-7-10(12)8-6-9/h5-8,12H,4H2,1H3
InChIKeyIQFZRKKMKOQMGS-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.31
Rot. Bonds1

About methyl 4-(4-hydroxyphenyl)but-3-ynoate

methyl 4-(4-hydroxyphenyl)but-3-ynoate (PubChem CID 170468889) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is methyl 4-(4-hydroxyphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxyphenyl)but-3-ynoate
PubChem CID170468889
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Namemethyl 4-(4-hydroxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(O)cc1
InChIInChI=1S/C11H10O3/c1-14-11(13)4-2-3-9-5-7-10(12)8-6-9/h5-8,12H,4H2,1H3
InChIKeyIQFZRKKMKOQMGS-UHFFFAOYSA-N
XLogP1.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.31
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-(4-ethylphenyl)but-3-ynoate
CID 170469002
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170470451
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-[4-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469817
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid
CID 170470401
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559
1-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]cyclopropane-1-carboxylic acid
CID 170470253
methyl 4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-ynoate
CID 170470382
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxyphenyl)but-3-ynoate?
The IUPAC name of methyl 4-(4-hydroxyphenyl)but-3-ynoate (CID 170468889) is methyl 4-(4-hydroxyphenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(4-hydroxyphenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(4-hydroxyphenyl)but-3-ynoate is COC(=O)CC#Cc1ccc(O)cc1.
What is the InChIKey of methyl 4-(4-hydroxyphenyl)but-3-ynoate?
The InChIKey is IQFZRKKMKOQMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-14-11(13)4-2-3-9-5-7-10(12)8-6-9/h5-8,12H,4H2,1H3.
What are the key properties of methyl 4-(4-hydroxyphenyl)but-3-ynoate?
methyl 4-(4-hydroxyphenyl)but-3-ynoate has a molecular weight of 190.20 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxyphenyl)but-3-ynoate is sourced from PubChem (CID 170468889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).