1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid

C12H17NO4 — CID 103034230

IUPAC1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid
SMILESCOC(C)(C)CCn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C12H17NO4/c1-12(2,17-3)6-7-13-8-9(11(15)16)4-5-10(13)14/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyLBTCVMBONFEHON-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.36
Rot. Bonds5

About 1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid

1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid (PubChem CID 103034230) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid
PubChem CID103034230
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid
SMILESCOC(C)(C)CCn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C12H17NO4/c1-12(2,17-3)6-7-13-8-9(11(15)16)4-5-10(13)14/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyLBTCVMBONFEHON-UHFFFAOYSA-N
XLogP1.36
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid (CID 103034230) is 1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid is COC(C)(C)CCn1cc(C(=O)O)ccc1=O.
What is the InChIKey of 1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid?
The InChIKey is LBTCVMBONFEHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,17-3)6-7-13-8-9(11(15)16)4-5-10(13)14/h4-5,8H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid?
1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 103034230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).