2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione

C16H19NO3 — CID 70891240

IUPAC2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
SMILESCC(C)C(=O)C(C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO3/c1-9(2)13(14(18)10(3)4)17-15(19)11-7-5-6-8-12(11)16(17)20/h5-10,13H,1-4H3
InChIKeyWRPZVFVVUZCEPA-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.53
Rot. Bonds4

About 2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione

2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione (PubChem CID 70891240) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
PubChem CID70891240
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
SMILESCC(C)C(=O)C(C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO3/c1-9(2)13(14(18)10(3)4)17-15(19)11-7-5-6-8-12(11)16(17)20/h5-10,13H,1-4H3
InChIKeyWRPZVFVVUZCEPA-UHFFFAOYSA-N
XLogP2.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19205516
CID 163871249
CID 163871249
N-(3,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55345703
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 1182064
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-methylbutanamide
CID 680589
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(2,4,6-trimethylphenyl)butanamide
CID 978736
[3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate
CID 140522504
2-(4,4-dichloro-3-oxobutan-2-yl)isoindole-1,3-dione
CID 18704328
(3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-methylpent-1-ene-1-diazonium
CID 7377471
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione (CID 70891240) is 2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione is CC(C)C(=O)C(C(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione?
The InChIKey is WRPZVFVVUZCEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-9(2)13(14(18)10(3)4)17-15(19)11-7-5-6-8-12(11)16(17)20/h5-10,13H,1-4H3.
What are the key properties of 2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione?
2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione has a molecular weight of 273.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 70891240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).