5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid

C24H31NO6 — CID 164621310

IUPAC5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid
SMILESCc1ncc(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cc1C(=O)O
InChIInChI=1S/C24H31NO6/c1-15-21(9-8-18(22(15)27)20(26)13-24(3,4)5)31-11-7-6-10-30-17-12-19(23(28)29)16(2)25-14-17/h8-9,12,14,27H,6-7,10-11,13H2,1-5H3,(H,28,29)
InChIKeyHXFYIHVUJKIJBT-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.96
Rot. Bonds10

About 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid

5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid (PubChem CID 164621310) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid
PubChem CID164621310
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid
SMILESCc1ncc(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cc1C(=O)O
InChIInChI=1S/C24H31NO6/c1-15-21(9-8-18(22(15)27)20(26)13-24(3,4)5)31-11-7-6-10-30-17-12-19(23(28)29)16(2)25-14-17/h8-9,12,14,27H,6-7,10-11,13H2,1-5H3,(H,28,29)
InChIKeyHXFYIHVUJKIJBT-UHFFFAOYSA-N
XLogP4.96
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid (CID 164621310) is 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid is Cc1ncc(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cc1C(=O)O.
What is the InChIKey of 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid?
The InChIKey is HXFYIHVUJKIJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-15-21(9-8-18(22(15)27)20(26)13-24(3,4)5)31-11-7-6-10-30-17-12-19(23(28)29)16(2)25-14-17/h8-9,12,14,27H,6-7,10-11,13H2,1-5H3,(H,28,29).
What are the key properties of 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid?
5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid has a molecular weight of 429.51 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 164621310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).