4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one

C12H17NO3 — CID 129259351

IUPAC4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one
SMILESCC(C)(C)C(=O)COCc1cc[nH]c(=O)c1
InChIInChI=1S/C12H17NO3/c1-12(2,3)10(14)8-16-7-9-4-5-13-11(15)6-9/h4-6H,7-8H2,1-3H3,(H,13,15)
InChIKeyHWBBTESPJWAMGC-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.51
Rot. Bonds4

About 4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one

4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one (PubChem CID 129259351) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one
PubChem CID129259351
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one
SMILESCC(C)(C)C(=O)COCc1cc[nH]c(=O)c1
InChIInChI=1S/C12H17NO3/c1-12(2,3)10(14)8-16-7-9-4-5-13-11(15)6-9/h4-6H,7-8H2,1-3H3,(H,13,15)
InChIKeyHWBBTESPJWAMGC-UHFFFAOYSA-N
XLogP1.51
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one?
The IUPAC name of 4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one (CID 129259351) is 4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one is CC(C)(C)C(=O)COCc1cc[nH]c(=O)c1.
What is the InChIKey of 4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one?
The InChIKey is HWBBTESPJWAMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)10(14)8-16-7-9-4-5-13-11(15)6-9/h4-6H,7-8H2,1-3H3,(H,13,15).
What are the key properties of 4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one?
4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one has a molecular weight of 223.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyl-2-oxobutoxy)methyl]-1H-pyridin-2-one is sourced from PubChem (CID 129259351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).