3-(2-tert-butyl-4-hydroxyphenyl)propanoate

C13H17O3- — CID 19073929

IUPAC3-(2-tert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(O)ccc1CCC(=O)[O-]
InChIInChI=1S/C13H18O3/c1-13(2,3)11-8-10(14)6-4-9(11)5-7-12(15)16/h4,6,8,14H,5,7H2,1-3H3,(H,15,16)/p-1
InChIKeyVZPMCQRCORYQQB-UHFFFAOYSA-M
MW221.28 g/mol
LogP1.37
Rot. Bonds3

About 3-(2-tert-butyl-4-hydroxyphenyl)propanoate

3-(2-tert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 19073929) has the molecular formula C13H17O3- and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name3-(2-tert-butyl-4-hydroxyphenyl)propanoate
PubChem CID19073929
Molecular FormulaC13H17O3-
Molecular Weight221.28 g/mol
Exact Mass221.12
IUPAC Name3-(2-tert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(O)ccc1CCC(=O)[O-]
InChIInChI=1S/C13H18O3/c1-13(2,3)11-8-10(14)6-4-9(11)5-7-12(15)16/h4,6,8,14H,5,7H2,1-3H3,(H,15,16)/p-1
InChIKeyVZPMCQRCORYQQB-UHFFFAOYSA-M
XLogP1.37
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 3-(2-tert-butyl-4-hydroxyphenyl)propanoate (CID 19073929) is 3-(2-tert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 3-(2-tert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 3-(2-tert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(O)ccc1CCC(=O)[O-].
What is the InChIKey of 3-(2-tert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is VZPMCQRCORYQQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O3/c1-13(2,3)11-8-10(14)6-4-9(11)5-7-12(15)16/h4,6,8,14H,5,7H2,1-3H3,(H,15,16)/p-1.
What are the key properties of 3-(2-tert-butyl-4-hydroxyphenyl)propanoate?
3-(2-tert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 221.28 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 19073929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).