2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid

C16H19NO4 — CID 114340769

IUPAC2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid
SMILESCC1(C)CCC(Oc2nc3ccc(C(=O)O)cc3o2)CC1
InChIInChI=1S/C16H19NO4/c1-16(2)7-5-11(6-8-16)20-15-17-12-4-3-10(14(18)19)9-13(12)21-15/h3-4,9,11H,5-8H2,1-2H3,(H,18,19)
InChIKeyXDIRLQJHCFHPET-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.87
Rot. Bonds3

About 2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid

2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid (PubChem CID 114340769) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid
PubChem CID114340769
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid
SMILESCC1(C)CCC(Oc2nc3ccc(C(=O)O)cc3o2)CC1
InChIInChI=1S/C16H19NO4/c1-16(2)7-5-11(6-8-16)20-15-17-12-4-3-10(14(18)19)9-13(12)21-15/h3-4,9,11H,5-8H2,1-2H3,(H,18,19)
InChIKeyXDIRLQJHCFHPET-UHFFFAOYSA-N
XLogP3.87
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid
CID 116690113
2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690138
2-(1-methylcyclopentyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358454
2-(1-methylcyclohexyl)-1,3-benzoxazole-6-carboxylic acid
CID 106829420
2-[(1-methylcyclopentyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116690826
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 104967637
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid
CID 116690344
2-phenylmethoxy-1,3-benzoxazole-6-carboxylic acid
CID 116690017
2-(4-chlorophenoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690057
2-cyclohexyl-1,3-benzoxazole-6-carboxylic acid
CID 66771669
2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid
CID 116690143
2-[(2-methylcyclopentyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691276

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid (CID 114340769) is 2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid is CC1(C)CCC(Oc2nc3ccc(C(=O)O)cc3o2)CC1.
What is the InChIKey of 2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is XDIRLQJHCFHPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2)7-5-11(6-8-16)20-15-17-12-4-3-10(14(18)19)9-13(12)21-15/h3-4,9,11H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid?
2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 114340769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).