2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid

C16H21NO4 — CID 116690143

IUPAC2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid
SMILESCCCCCCC(C)Oc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C16H21NO4/c1-3-4-5-6-7-11(2)20-16-17-13-9-8-12(15(18)19)10-14(13)21-16/h8-11H,3-7H2,1-2H3,(H,18,19)
InChIKeyWDAUXOYUMWIDNO-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.26
Rot. Bonds8

About 2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid

2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690143) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690143
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid
SMILESCCCCCCC(C)Oc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C16H21NO4/c1-3-4-5-6-7-11(2)20-16-17-13-9-8-12(15(18)19)10-14(13)21-16/h8-11H,3-7H2,1-2H3,(H,18,19)
InChIKeyWDAUXOYUMWIDNO-UHFFFAOYSA-N
XLogP4.26
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpentoxy)-1,3-benzoxazole-6-carboxylic acid
CID 103283224
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzoxazole-6-carboxylic acid
CID 116690344
2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358141
2-phenylmethoxy-1,3-benzoxazole-6-carboxylic acid
CID 116690017
2-(3-ethylphenoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690133
4-hexan-2-yloxybenzoic acid
CID 19593666
2-(cyclopropylmethoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690138
5-chloro-6-octan-2-yloxypyridine-3-carboxylic acid
CID 43127392
4-(6-hexoxyheptyl)benzoic acid
CID 139683133
2-(4-chlorophenoxy)-1,3-benzoxazole-6-carboxylic acid
CID 116690057
3-fluoro-4-(octan-2-yloxymethyl)benzoic acid
CID 63531152
methyl 2-octyl-1,3-benzoxazole-6-carboxylate
CID 10732176

Frequently Asked Questions

What is the IUPAC name of 2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid (CID 116690143) is 2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid is CCCCCCC(C)Oc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is WDAUXOYUMWIDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-4-5-6-7-11(2)20-16-17-13-9-8-12(15(18)19)10-14(13)21-16/h8-11H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid?
2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-2-yloxy-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).