methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate

C12H16O3 — CID 171784166

IUPACmethyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate
SMILESCOC(=O)c1ccc(CO)cc1C(C)C
InChIInChI=1S/C12H16O3/c1-8(2)11-6-9(7-13)4-5-10(11)12(14)15-3/h4-6,8,13H,7H2,1-3H3
InChIKeyBJHMRAAWVXRDLS-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.09
Rot. Bonds3

About methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate

methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate (PubChem CID 171784166) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate
PubChem CID171784166
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate
SMILESCOC(=O)c1ccc(CO)cc1C(C)C
InChIInChI=1S/C12H16O3/c1-8(2)11-6-9(7-13)4-5-10(11)12(14)15-3/h4-6,8,13H,7H2,1-3H3
InChIKeyBJHMRAAWVXRDLS-UHFFFAOYSA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-bromo-5-[4-(hydroxymethyl)phenyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate?
The IUPAC name of methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate (CID 171784166) is methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate.
What is the SMILES notation for methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate?
The canonical SMILES for methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate is COC(=O)c1ccc(CO)cc1C(C)C.
What is the InChIKey of methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate?
The InChIKey is BJHMRAAWVXRDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(2)11-6-9(7-13)4-5-10(11)12(14)15-3/h4-6,8,13H,7H2,1-3H3.
What are the key properties of methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate?
methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate has a molecular weight of 208.26 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate is sourced from PubChem (CID 171784166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).