tert-butyl 4-(hydroxymethyl)benzoate

C12H16O3 — CID 14760326

IUPACtert-butyl 4-(hydroxymethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CO)cc1
InChIInChI=1S/C12H16O3/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7,13H,8H2,1-3H3
InChIKeyMGMZECMXYCZYSQ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.13
Rot. Bonds2

About tert-butyl 4-(hydroxymethyl)benzoate

tert-butyl 4-(hydroxymethyl)benzoate (PubChem CID 14760326) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)benzoate
PubChem CID14760326
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nametert-butyl 4-(hydroxymethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CO)cc1
InChIInChI=1S/C12H16O3/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7,13H,8H2,1-3H3
InChIKeyMGMZECMXYCZYSQ-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate
CID 178183523
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate
CID 167311092
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
CID 57370866
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl 4-(3-hydroxyprop-1-enyl)benzoate
CID 169454130
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoate
CID 12018888
tert-butyl 4-[2-[methoxy(methyl)amino]-2-oxoethyl]benzoate
CID 59331582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)benzoate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)benzoate (CID 14760326) is tert-butyl 4-(hydroxymethyl)benzoate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)benzoate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)benzoate is CC(C)(C)OC(=O)c1ccc(CO)cc1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)benzoate?
The InChIKey is MGMZECMXYCZYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7,13H,8H2,1-3H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)benzoate?
tert-butyl 4-(hydroxymethyl)benzoate has a molecular weight of 208.26 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 14760326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).