5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione

C16H25NO2 — CID 54328049

IUPAC5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
SMILESCCC(C)C1CC(=O)C(C2=NCCC(C)C2)C(=O)C1
InChIInChI=1S/C16H25NO2/c1-4-11(3)12-8-14(18)16(15(19)9-12)13-7-10(2)5-6-17-13/h10-12,16H,4-9H2,1-3H3
InChIKeySWIWEQCOCZKSBM-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.07
Rot. Bonds3

About 5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione

5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione (PubChem CID 54328049) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
PubChem CID54328049
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
SMILESCCC(C)C1CC(=O)C(C2=NCCC(C)C2)C(=O)C1
InChIInChI=1S/C16H25NO2/c1-4-11(3)12-8-14(18)16(15(19)9-12)13-7-10(2)5-6-17-13/h10-12,16H,4-9H2,1-3H3
InChIKeySWIWEQCOCZKSBM-UHFFFAOYSA-N
XLogP3.07
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione?
The IUPAC name of 5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione (CID 54328049) is 5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione is CCC(C)C1CC(=O)C(C2=NCCC(C)C2)C(=O)C1.
What is the InChIKey of 5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione?
The InChIKey is SWIWEQCOCZKSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-11(3)12-8-14(18)16(15(19)9-12)13-7-10(2)5-6-17-13/h10-12,16H,4-9H2,1-3H3.
What are the key properties of 5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione?
5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione has a molecular weight of 263.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-(4-methyl-2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 54328049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).