3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid

C12H17NO3 — CID 125425911

IUPAC3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid
SMILESCC1(C)CCC(c2nocc2C(=O)O)CC1
InChIInChI=1S/C12H17NO3/c1-12(2)5-3-8(4-6-12)10-9(11(14)15)7-16-13-10/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyRMPYJYIDQYGKJA-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.06
Rot. Bonds2

About 3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid

3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 125425911) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid
PubChem CID125425911
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid
SMILESCC1(C)CCC(c2nocc2C(=O)O)CC1
InChIInChI=1S/C12H17NO3/c1-12(2)5-3-8(4-6-12)10-9(11(14)15)7-16-13-10/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyRMPYJYIDQYGKJA-UHFFFAOYSA-N
XLogP3.06
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid (CID 125425911) is 3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid is CC1(C)CCC(c2nocc2C(=O)O)CC1.
What is the InChIKey of 3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is RMPYJYIDQYGKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2)5-3-8(4-6-12)10-9(11(14)15)7-16-13-10/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid?
3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylcyclohexyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 125425911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).