5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid

C13H19NO4 — CID 64730368

IUPAC5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid
SMILESCC1CC(C)CC(OCc2cc(C(=O)O)no2)C1
InChIInChI=1S/C13H19NO4/c1-8-3-9(2)5-10(4-8)17-7-11-6-12(13(15)16)14-18-11/h6,8-10H,3-5,7H2,1-2H3,(H,15,16)
InChIKeySSYKUBAAXPVFCA-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.71
Rot. Bonds4

About 5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid

5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 64730368) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID64730368
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid
SMILESCC1CC(C)CC(OCc2cc(C(=O)O)no2)C1
InChIInChI=1S/C13H19NO4/c1-8-3-9(2)5-10(4-8)17-7-11-6-12(13(15)16)14-18-11/h6,8-10H,3-5,7H2,1-2H3,(H,15,16)
InChIKeySSYKUBAAXPVFCA-UHFFFAOYSA-N
XLogP2.71
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid (CID 64730368) is 5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid is CC1CC(C)CC(OCc2cc(C(=O)O)no2)C1.
What is the InChIKey of 5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is SSYKUBAAXPVFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8-3-9(2)5-10(4-8)17-7-11-6-12(13(15)16)14-18-11/h6,8-10H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of 5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid?
5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 64730368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).