3-tert-butyl-2-carboxyphenolate

C11H13O3- — CID 54716567

IUPAC3-tert-butyl-2-carboxyphenolate
SMILESCC(C)(C)c1cccc([O-])c1C(=O)O
InChIInChI=1S/C11H14O3/c1-11(2,3)7-5-4-6-8(12)9(7)10(13)14/h4-6,12H,1-3H3,(H,13,14)/p-1
InChIKeyMYHVGZCYKHVSLM-UHFFFAOYSA-M
MW193.22 g/mol
LogP1.76
Rot. Bonds1

About 3-tert-butyl-2-carboxyphenolate

3-tert-butyl-2-carboxyphenolate (PubChem CID 54716567) has the molecular formula C11H13O3- and a molecular weight of 193.22 g/mol. Its IUPAC name is 3-tert-butyl-2-carboxyphenolate.

Molecular Properties

Compound Name3-tert-butyl-2-carboxyphenolate
PubChem CID54716567
Molecular FormulaC11H13O3-
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name3-tert-butyl-2-carboxyphenolate
SMILESCC(C)(C)c1cccc([O-])c1C(=O)O
InChIInChI=1S/C11H14O3/c1-11(2,3)7-5-4-6-8(12)9(7)10(13)14/h4-6,12H,1-3H3,(H,13,14)/p-1
InChIKeyMYHVGZCYKHVSLM-UHFFFAOYSA-M
XLogP1.76
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-carboxyphenolate?
The IUPAC name of 3-tert-butyl-2-carboxyphenolate (CID 54716567) is 3-tert-butyl-2-carboxyphenolate.
What is the SMILES notation for 3-tert-butyl-2-carboxyphenolate?
The canonical SMILES for 3-tert-butyl-2-carboxyphenolate is CC(C)(C)c1cccc([O-])c1C(=O)O.
What is the InChIKey of 3-tert-butyl-2-carboxyphenolate?
The InChIKey is MYHVGZCYKHVSLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O3/c1-11(2,3)7-5-4-6-8(12)9(7)10(13)14/h4-6,12H,1-3H3,(H,13,14)/p-1.
What are the key properties of 3-tert-butyl-2-carboxyphenolate?
3-tert-butyl-2-carboxyphenolate has a molecular weight of 193.22 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-carboxyphenolate is sourced from PubChem (CID 54716567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).