4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid

C12H17NO3 — CID 66234944

IUPAC4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid
SMILESCC(C)(C)CCOc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-12(2,3)5-7-16-9-4-6-13-10(8-9)11(14)15/h4,6,8H,5,7H2,1-3H3,(H,14,15)
InChIKeyPWMFWBGLHXONDL-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.59
Rot. Bonds4

About 4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid

4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid (PubChem CID 66234944) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid
PubChem CID66234944
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid
SMILESCC(C)(C)CCOc1ccnc(C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-12(2,3)5-7-16-9-4-6-13-10(8-9)11(14)15/h4,6,8H,5,7H2,1-3H3,(H,14,15)
InChIKeyPWMFWBGLHXONDL-UHFFFAOYSA-N
XLogP2.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-decoxypyridine-2-carboxylic acid
CID 152529644
4-[2-[di(propan-2-yl)amino]ethoxy]pyridine-2-carboxylic acid
CID 115505423
4-butan-2-yloxypyridine-2-carboxylic acid
CID 60903768
6-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid
CID 66231549
1,3-bis(3,3-dimethylbutoxy)benzene
CID 69310955
4-(cyclohexylmethoxy)pyridine-2-carboxylic acid
CID 62382036
4-(4-hydroxyphenoxy)pyridine-2-carboxylic acid
CID 69017649
4-(2-ethoxyphenoxy)pyridine-2-carboxylic acid
CID 43142917
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
4-(3-ethylphenoxy)pyridine-2-carboxylic acid
CID 43326028
methyl 4-(2-aminoethoxy)pyridine-2-carboxylate
CID 66286147
4-(tert-butylsulfanylmethyl)pyridine-2-carboxylic acid
CID 63883811

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid?
The IUPAC name of 4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid (CID 66234944) is 4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid is CC(C)(C)CCOc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid?
The InChIKey is PWMFWBGLHXONDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)5-7-16-9-4-6-13-10(8-9)11(14)15/h4,6,8H,5,7H2,1-3H3,(H,14,15).
What are the key properties of 4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid?
4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 66234944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).