tert-butyl 2-(2-hydroxyethyl)benzoate

C13H18O3 — CID 139709867

IUPACtert-butyl 2-(2-hydroxyethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1CCO
InChIInChI=1S/C13H18O3/c1-13(2,3)16-12(15)11-7-5-4-6-10(11)8-9-14/h4-7,14H,8-9H2,1-3H3
InChIKeyAQFNLKVSHAYERS-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.18
Rot. Bonds3

About tert-butyl 2-(2-hydroxyethyl)benzoate

tert-butyl 2-(2-hydroxyethyl)benzoate (PubChem CID 139709867) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is tert-butyl 2-(2-hydroxyethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(2-hydroxyethyl)benzoate
PubChem CID139709867
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nametert-butyl 2-(2-hydroxyethyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1CCO
InChIInChI=1S/C13H18O3/c1-13(2,3)16-12(15)11-7-5-4-6-10(11)8-9-14/h4-7,14H,8-9H2,1-3H3
InChIKeyAQFNLKVSHAYERS-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
CID 71111006
CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
tert-butyl 2-propylbenzenecarboperoxoate
CID 175022160
tert-butyl 2-fluorosulfanylbenzoate
CID 175320456
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
tert-butyl phenanthrene-4-carboxylate
CID 86199772
tert-butyl N-[3-[2-(2-hydroxyethyl)phenyl]prop-2-enyl]carbamate
CID 169467425
2-(2-hydroxybenzoyl)oxypropan-2-yl 2-hydroxybenzoate
CID 154331756
tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 90274823
1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one
CID 161299930
tert-butyl 2-(4-oxobut-1-enyl)benzoate
CID 170482764

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-hydroxyethyl)benzoate?
The IUPAC name of tert-butyl 2-(2-hydroxyethyl)benzoate (CID 139709867) is tert-butyl 2-(2-hydroxyethyl)benzoate.
What is the SMILES notation for tert-butyl 2-(2-hydroxyethyl)benzoate?
The canonical SMILES for tert-butyl 2-(2-hydroxyethyl)benzoate is CC(C)(C)OC(=O)c1ccccc1CCO.
What is the InChIKey of tert-butyl 2-(2-hydroxyethyl)benzoate?
The InChIKey is AQFNLKVSHAYERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2,3)16-12(15)11-7-5-4-6-10(11)8-9-14/h4-7,14H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-(2-hydroxyethyl)benzoate?
tert-butyl 2-(2-hydroxyethyl)benzoate has a molecular weight of 222.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-hydroxyethyl)benzoate is sourced from PubChem (CID 139709867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).