methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate

C11H10O4 — CID 169485443

IUPACmethyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(C#CCO)cc1O
InChIInChI=1S/C11H10O4/c1-15-11(14)9-5-4-8(3-2-6-12)7-10(9)13/h4-5,7,12-13H,6H2,1H3
InChIKeyCJEPJGHAOGKKGZ-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.52
Rot. Bonds1

About methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate

methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate (PubChem CID 169485443) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate
PubChem CID169485443
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Namemethyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(C#CCO)cc1O
InChIInChI=1S/C11H10O4/c1-15-11(14)9-5-4-8(3-2-6-12)7-10(9)13/h4-5,7,12-13H,6H2,1H3
InChIKeyCJEPJGHAOGKKGZ-UHFFFAOYSA-N
XLogP0.52
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 ≤ 50.52
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 2-hydroxy-5-(3-hydroxyprop-1-ynyl)benzoate
CID 169485432
dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
CID 155584054
2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485255
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate
CID 132505605
dimethyl 4-bromobenzene-1,2-dicarboxylate;dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate;prop-2-yn-1-ol
CID 167640605
methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
CID 70231054
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol
CID 169484709
5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide
CID 65311317
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate?
The IUPAC name of methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate (CID 169485443) is methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate?
The canonical SMILES for methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate is COC(=O)c1ccc(C#CCO)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate?
The InChIKey is CJEPJGHAOGKKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-15-11(14)9-5-4-8(3-2-6-12)7-10(9)13/h4-5,7,12-13H,6H2,1H3.
What are the key properties of methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate?
methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate has a molecular weight of 206.20 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate is sourced from PubChem (CID 169485443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).