2-(2-oxoheptan-4-yl)isoindole-1,3-dione

C15H17NO3 — CID 11196218

IUPAC2-(2-oxoheptan-4-yl)isoindole-1,3-dione
SMILESCCCC(CC(C)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO3/c1-3-6-11(9-10(2)17)16-14(18)12-7-4-5-8-13(12)15(16)19/h4-5,7-8,11H,3,6,9H2,1-2H3
InChIKeyITTKPNAHEIXMLM-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.43
Rot. Bonds5

About 2-(2-oxoheptan-4-yl)isoindole-1,3-dione

2-(2-oxoheptan-4-yl)isoindole-1,3-dione (PubChem CID 11196218) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(2-oxoheptan-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-oxoheptan-4-yl)isoindole-1,3-dione
PubChem CID11196218
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-(2-oxoheptan-4-yl)isoindole-1,3-dione
SMILESCCCC(CC(C)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO3/c1-3-6-11(9-10(2)17)16-14(18)12-7-4-5-8-13(12)15(16)19/h4-5,7-8,11H,3,6,9H2,1-2H3
InChIKeyITTKPNAHEIXMLM-UHFFFAOYSA-N
XLogP2.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.43
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

ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione
CID 143996703
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
2-(1-aminopentan-2-yl)-3-methylideneisoindol-1-one
CID 65192144
2-(1-hydroxyoctadecan-2-yl)isoindole-1,3-dione
CID 15354128
2-(1-aminohexan-2-yl)isoindole-1,3-dione
CID 80703930
2-(1,3-dioxoisoindol-2-yl)pentanal
CID 171511019
2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride
CID 22959420
3-(4,7-dimethyl-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 103429873
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
N-(1,3-dioxoisoindol-2-yl)-3-methylhexanamide
CID 75526472
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide
CID 26734028

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoheptan-4-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2-oxoheptan-4-yl)isoindole-1,3-dione (CID 11196218) is 2-(2-oxoheptan-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-oxoheptan-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-oxoheptan-4-yl)isoindole-1,3-dione is CCCC(CC(C)=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-oxoheptan-4-yl)isoindole-1,3-dione?
The InChIKey is ITTKPNAHEIXMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-6-11(9-10(2)17)16-14(18)12-7-4-5-8-13(12)15(16)19/h4-5,7-8,11H,3,6,9H2,1-2H3.
What are the key properties of 2-(2-oxoheptan-4-yl)isoindole-1,3-dione?
2-(2-oxoheptan-4-yl)isoindole-1,3-dione has a molecular weight of 259.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoheptan-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 11196218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).