4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one

C28H46N2O2 — CID 165082708

IUPAC4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one
SMILESCc1cc(CC(C)CC(C)(C)C)[nH]c(=O)c1.Cc1cc(CC(C)CC(C)(C)C)[nH]c(=O)c1
InChIInChI=1S/2C14H23NO/c2*1-10-6-12(15-13(16)8-10)7-11(2)9-14(3,4)5/h2*6,8,11H,7,9H2,1-5H3,(H,15,16)
InChIKeyVJOPXBHYSSRBLC-UHFFFAOYSA-N
MW442.69 g/mol
LogP6.60
Rot. Bonds6

About 4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one

4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one (PubChem CID 165082708) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is 4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one
PubChem CID165082708
Molecular FormulaC28H46N2O2
Molecular Weight442.69 g/mol
Exact Mass442.36
IUPAC Name4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one
SMILESCc1cc(CC(C)CC(C)(C)C)[nH]c(=O)c1.Cc1cc(CC(C)CC(C)(C)C)[nH]c(=O)c1
InChIInChI=1S/2C14H23NO/c2*1-10-6-12(15-13(16)8-10)7-11(2)9-14(3,4)5/h2*6,8,11H,7,9H2,1-5H3,(H,15,16)
InChIKeyVJOPXBHYSSRBLC-UHFFFAOYSA-N
XLogP6.60
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one?
The IUPAC name of 4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one (CID 165082708) is 4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one?
The canonical SMILES for 4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one is Cc1cc(CC(C)CC(C)(C)C)[nH]c(=O)c1.Cc1cc(CC(C)CC(C)(C)C)[nH]c(=O)c1.
What is the InChIKey of 4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one?
The InChIKey is VJOPXBHYSSRBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H23NO/c2*1-10-6-12(15-13(16)8-10)7-11(2)9-14(3,4)5/h2*6,8,11H,7,9H2,1-5H3,(H,15,16).
What are the key properties of 4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one?
4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one has a molecular weight of 442.69 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(2,4,4-trimethylpentyl)-1H-pyridin-2-one is sourced from PubChem (CID 165082708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).