5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione

C16H23NO2 — CID 123498845

IUPAC5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione
SMILESCC(C)CC(=O)CC(=O)c1ccc(CC(C)C)cn1
InChIInChI=1S/C16H23NO2/c1-11(2)7-13-5-6-15(17-10-13)16(19)9-14(18)8-12(3)4/h5-6,10-12H,7-9H2,1-4H3
InChIKeyLCCLRHLFWXLRRE-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.47
Rot. Bonds7

About 5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione

5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione (PubChem CID 123498845) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione.

Molecular Properties

Compound Name5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione
PubChem CID123498845
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione
SMILESCC(C)CC(=O)CC(=O)c1ccc(CC(C)C)cn1
InChIInChI=1S/C16H23NO2/c1-11(2)7-13-5-6-15(17-10-13)16(19)9-14(18)8-12(3)4/h5-6,10-12H,7-9H2,1-4H3
InChIKeyLCCLRHLFWXLRRE-UHFFFAOYSA-N
XLogP3.47
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hex-1-en-3-one
CID 154009707
5-(2-methylpropyl)-2-prop-1-en-2-ylpyridine
CID 146203799
aminomethyl (2Z)-N-amino-5-(2-methylpropyl)pyridine-2-carboximidothioate
CID 143241201
2-(4-methylphenyl)-5-(2-methylpropyl)pyridine
CID 71106004
3-(5-butyl-2-pyridinyl)-3-oxopropanoic acid
CID 66692091
ethyl 5-(2-aminopropyl)pyridine-2-carboxylate
CID 15067117
5-(2-methylpropyl)pyrimidine-2-carboxylic acid
CID 84732267
2-ethyl-5-(2-methylpropyl)pyridine
CID 126548709
methane;5-(2-methylpropyl)-2-propan-2-ylpyridine
CID 158292296
(2S)-3-(6-acetyl-3-pyridinyl)-2-aminopropanoic acid
CID 170110433
methyl 5-(2,2-diphenylethyl)pyridine-2-carboxylate
CID 159420112
5-[(propan-2-ylamino)methyl]pyridine-2-carboxamide
CID 115906161

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione?
The IUPAC name of 5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione (CID 123498845) is 5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione.
What is the SMILES notation for 5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione?
The canonical SMILES for 5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione is CC(C)CC(=O)CC(=O)c1ccc(CC(C)C)cn1.
What is the InChIKey of 5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione?
The InChIKey is LCCLRHLFWXLRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(2)7-13-5-6-15(17-10-13)16(19)9-14(18)8-12(3)4/h5-6,10-12H,7-9H2,1-4H3.
What are the key properties of 5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione?
5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione has a molecular weight of 261.36 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[5-(2-methylpropyl)-2-pyridinyl]hexane-1,3-dione is sourced from PubChem (CID 123498845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).