4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid

C13H19NO3S — CID 67258262

IUPAC4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)CCC(O)C1(C)c1nccs1
InChIInChI=1S/C13H19NO3S/c1-12(2)8(10(16)17)4-5-9(15)13(12,3)11-14-6-7-18-11/h6-9,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyYORMUGYKRQUAGH-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.28
Rot. Bonds2

About 4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid

4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 67258262) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid
PubChem CID67258262
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)CCC(O)C1(C)c1nccs1
InChIInChI=1S/C13H19NO3S/c1-12(2)8(10(16)17)4-5-9(15)13(12,3)11-14-6-7-18-11/h6-9,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyYORMUGYKRQUAGH-UHFFFAOYSA-N
XLogP2.28
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid (CID 67258262) is 4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid is CC1(C)C(C(=O)O)CCC(O)C1(C)c1nccs1.
What is the InChIKey of 4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is YORMUGYKRQUAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-12(2)8(10(16)17)4-5-9(15)13(12,3)11-14-6-7-18-11/h6-9,15H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid?
4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,2,3-trimethyl-3-(1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67258262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).