2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde

C16H23NO3 — CID 156728777

IUPAC2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde
SMILESCC(=O)C(CCC(C)C)n1cc(CC=O)c(C)cc1=O
InChIInChI=1S/C16H23NO3/c1-11(2)5-6-15(13(4)19)17-10-14(7-8-18)12(3)9-16(17)20/h8-11,15H,5-7H2,1-4H3
InChIKeyVGFYKFXONXIILO-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.46
Rot. Bonds7

About 2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde

2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde (PubChem CID 156728777) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde
PubChem CID156728777
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde
SMILESCC(=O)C(CCC(C)C)n1cc(CC=O)c(C)cc1=O
InChIInChI=1S/C16H23NO3/c1-11(2)5-6-15(13(4)19)17-10-14(7-8-18)12(3)9-16(17)20/h8-11,15H,5-7H2,1-4H3
InChIKeyVGFYKFXONXIILO-UHFFFAOYSA-N
XLogP2.46
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde?
The IUPAC name of 2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde (CID 156728777) is 2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde.
What is the SMILES notation for 2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde?
The canonical SMILES for 2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde is CC(=O)C(CCC(C)C)n1cc(CC=O)c(C)cc1=O.
What is the InChIKey of 2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde?
The InChIKey is VGFYKFXONXIILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)5-6-15(13(4)19)17-10-14(7-8-18)12(3)9-16(17)20/h8-11,15H,5-7H2,1-4H3.
What are the key properties of 2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde?
2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde has a molecular weight of 277.36 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde is sourced from PubChem (CID 156728777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).