tert-butyl 2-[4-(hydroxymethyl)phenyl]acetate

C13H18O3 — CID 18334393

IUPACtert-butyl 2-[4-(hydroxymethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C13H18O3/c1-13(2,3)16-12(15)8-10-4-6-11(9-14)7-5-10/h4-7,14H,8-9H2,1-3H3
InChIKeyXPAMHOQHTJVQEW-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.06
Rot. Bonds3

About tert-butyl 2-[4-(hydroxymethyl)phenyl]acetate

tert-butyl 2-[4-(hydroxymethyl)phenyl]acetate (PubChem CID 18334393) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is tert-butyl 2-[4-(hydroxymethyl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(hydroxymethyl)phenyl]acetate
PubChem CID18334393
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nametert-butyl 2-[4-(hydroxymethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C13H18O3/c1-13(2,3)16-12(15)8-10-4-6-11(9-14)7-5-10/h4-7,14H,8-9H2,1-3H3
InChIKeyXPAMHOQHTJVQEW-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(hydroxymethyl)phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-(hydroxymethyl)phenyl]acetate (CID 18334393) is tert-butyl 2-[4-(hydroxymethyl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(hydroxymethyl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-(hydroxymethyl)phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(CO)cc1.
What is the InChIKey of tert-butyl 2-[4-(hydroxymethyl)phenyl]acetate?
The InChIKey is XPAMHOQHTJVQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2,3)16-12(15)8-10-4-6-11(9-14)7-5-10/h4-7,14H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(hydroxymethyl)phenyl]acetate?
tert-butyl 2-[4-(hydroxymethyl)phenyl]acetate has a molecular weight of 222.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(hydroxymethyl)phenyl]acetate is sourced from PubChem (CID 18334393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).