tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate

C14H20O4 — CID 70899434

IUPACtert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate
SMILESCc1cc(CO)cc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H20O4/c1-10-5-11(8-15)7-12(6-10)17-9-13(16)18-14(2,3)4/h5-7,15H,8-9H2,1-4H3
InChIKeyZBVBASMWFYCENH-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.21
Rot. Bonds4

About tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate

tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate (PubChem CID 70899434) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate
PubChem CID70899434
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nametert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate
SMILESCc1cc(CO)cc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H20O4/c1-10-5-11(8-15)7-12(6-10)17-9-13(16)18-14(2,3)4/h5-7,15H,8-9H2,1-4H3
InChIKeyZBVBASMWFYCENH-UHFFFAOYSA-N
XLogP2.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(3-ethyl-5-hydroxyphenoxy)acetate
CID 58944391
tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate
CID 168730127
tert-butyl 2-(3-fluoro-5-hydroxyphenoxy)acetate
CID 70843236
[3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate
CID 102240600
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
[3-(hydroxymethyl)-5-methylphenyl] formate
CID 89472266
ethyl 2-(3-hydroxy-5-methylphenoxy)acetate
CID 90066634
ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate
CID 60643754
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456
tert-butyl 2-[3-(2-cyanoethyl)phenoxy]acetate
CID 91047501
diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22057125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate (CID 70899434) is tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate is Cc1cc(CO)cc(OCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate?
The InChIKey is ZBVBASMWFYCENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-10-5-11(8-15)7-12(6-10)17-9-13(16)18-14(2,3)4/h5-7,15H,8-9H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate?
tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate has a molecular weight of 252.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate is sourced from PubChem (CID 70899434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).