methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate

C11H10O4 — CID 170469040

IUPACmethyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(O)cc1O
InChIInChI=1S/C11H10O4/c1-15-11(14)4-2-3-8-5-6-9(12)7-10(8)13/h5-7,12-13H,4H2,1H3
InChIKeyLCLIPIFWSCUAMZ-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.01
Rot. Bonds1

About methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate

methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate (PubChem CID 170469040) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
PubChem CID170469040
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Namemethyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(O)cc1O
InChIInChI=1S/C11H10O4/c1-15-11(14)4-2-3-8-5-6-9(12)7-10(8)13/h5-7,12-13H,4H2,1H3
InChIKeyLCLIPIFWSCUAMZ-UHFFFAOYSA-N
XLogP1.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate
CID 170470301
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170470056
ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate
CID 170471100
methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate
CID 170470523
methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
CID 170469513
4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
CID 170463882
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469714
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559
5-amino-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469915
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate?
The IUPAC name of methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate (CID 170469040) is methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate is COC(=O)CC#Cc1ccc(O)cc1O.
What is the InChIKey of methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate?
The InChIKey is LCLIPIFWSCUAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-15-11(14)4-2-3-8-5-6-9(12)7-10(8)13/h5-7,12-13H,4H2,1H3.
What are the key properties of methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate?
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate has a molecular weight of 206.20 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate is sourced from PubChem (CID 170469040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).