3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid

C16H19NO4 — CID 115112571

IUPAC3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCOC(C)(C)CCc1ccc(-c2cc(C(=O)O)on2)cc1
InChIInChI=1S/C16H19NO4/c1-16(2,20-3)9-8-11-4-6-12(7-5-11)13-10-14(15(18)19)21-17-13/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyARBVSFVKONTIBZ-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.40
Rot. Bonds6

About 3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid

3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 115112571) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID115112571
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCOC(C)(C)CCc1ccc(-c2cc(C(=O)O)on2)cc1
InChIInChI=1S/C16H19NO4/c1-16(2,20-3)9-8-11-4-6-12(7-5-11)13-10-14(15(18)19)21-17-13/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyARBVSFVKONTIBZ-UHFFFAOYSA-N
XLogP3.40
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 115112571) is 3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid is COC(C)(C)CCc1ccc(-c2cc(C(=O)O)on2)cc1.
What is the InChIKey of 3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is ARBVSFVKONTIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2,20-3)9-8-11-4-6-12(7-5-11)13-10-14(15(18)19)21-17-13/h4-7,10H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxy-3-methylbutyl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 115112571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).