methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate

C13H12O5 — CID 170470056

IUPACmethyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
SMILESCOC(=O)CC#Cc1cc(C(=O)OC)ccc1O
InChIInChI=1S/C13H12O5/c1-17-12(15)5-3-4-9-8-10(13(16)18-2)6-7-11(9)14/h6-8,14H,5H2,1-2H3
InChIKeyVHSDTFNRFYBDSL-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.09
Rot. Bonds2

About methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate

methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate (PubChem CID 170470056) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
PubChem CID170470056
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Namemethyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
SMILESCOC(=O)CC#Cc1cc(C(=O)OC)ccc1O
InChIInChI=1S/C13H12O5/c1-17-12(15)5-3-4-9-8-10(13(16)18-2)6-7-11(9)14/h6-8,14H,5H2,1-2H3
InChIKeyVHSDTFNRFYBDSL-UHFFFAOYSA-N
XLogP1.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170469999
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
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-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate
CID 170470301
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
CID 169487411
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate?
The IUPAC name of methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate (CID 170470056) is methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate.
What is the SMILES notation for methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate?
The canonical SMILES for methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate is COC(=O)CC#Cc1cc(C(=O)OC)ccc1O.
What is the InChIKey of methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate?
The InChIKey is VHSDTFNRFYBDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-17-12(15)5-3-4-9-8-10(13(16)18-2)6-7-11(9)14/h6-8,14H,5H2,1-2H3.
What are the key properties of methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate?
methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate has a molecular weight of 248.23 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate is sourced from PubChem (CID 170470056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).