methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate

C12H16O4 — CID 58236464

IUPACmethyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(C(C)C)c(O)cc1OC
InChIInChI=1S/C12H16O4/c1-7(2)8-5-9(12(14)16-4)11(15-3)6-10(8)13/h5-7,13H,1-4H3
InChIKeyREULPACBWVAGJC-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.31
Rot. Bonds3

About methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate

methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate (PubChem CID 58236464) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate
PubChem CID58236464
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(C(C)C)c(O)cc1OC
InChIInChI=1S/C12H16O4/c1-7(2)8-5-9(12(14)16-4)11(15-3)6-10(8)13/h5-7,13H,1-4H3
InChIKeyREULPACBWVAGJC-UHFFFAOYSA-N
XLogP2.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)propanoic acid
CID 117388428
methyl 4-hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methoxybenzoate
CID 117428591
methyl 4-hydroxy-5-(2-hydroxyethyl)-2-methoxybenzoate
CID 117325036
methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid
CID 117475863
methyl 5-(1-aminocyclopentyl)-4-hydroxy-2-methoxybenzoate
CID 117417003
methyl 4-hydroxy-5-[(1-hydroxycyclopropyl)methyl]-2-methoxybenzoate
CID 117383572
3-(4-hydroxy-2-methoxy-5-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 117424095
methyl 5-(5-amino-1-methylpyrazol-4-yl)-4-hydroxy-2-methoxybenzoate
CID 117443960
methyl 5-hex-4-enoyl-4-hydroxy-2-methoxybenzoate
CID 162977532
potassium;sodium;5-bromo-2,4-dihydroxybenzoic acid;2,4-dimethoxy-5-propan-2-ylbenzoic acid;ethene;methyl 5-bromo-2,4-dimethoxybenzoate;methyl 2,4-dimethoxy-5-propan-2-ylbenzoate;methyl 2,4-dimethoxy-5-prop-1-en-2-ylbenzoate;trifluoroborane;hydroxide
CID 161359761

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate?
The IUPAC name of methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate (CID 58236464) is methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate.
What is the SMILES notation for methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate?
The canonical SMILES for methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate is COC(=O)c1cc(C(C)C)c(O)cc1OC.
What is the InChIKey of methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate?
The InChIKey is REULPACBWVAGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7(2)8-5-9(12(14)16-4)11(15-3)6-10(8)13/h5-7,13H,1-4H3.
What are the key properties of methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate?
methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate has a molecular weight of 224.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-methoxy-5-propan-2-ylbenzoate is sourced from PubChem (CID 58236464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).