ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione

C16H21NO3 — CID 143996703

IUPACethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione
SMILESCC.CCCC(C(C)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO3.C2H6/c1-3-6-12(9(2)16)15-13(17)10-7-4-5-8-11(10)14(15)18;1-2/h4-5,7-8,12H,3,6H2,1-2H3;1-2H3
InChIKeyXBDGUEFZYMKUMB-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.07
Rot. Bonds4

About ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione

ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione (PubChem CID 143996703) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Nameethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione
PubChem CID143996703
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione
SMILESCC.CCCC(C(C)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO3.C2H6/c1-3-6-12(9(2)16)15-13(17)10-7-4-5-8-11(10)14(15)18;1-2/h4-5,7-8,12H,3,6H2,1-2H3;1-2H3
InChIKeyXBDGUEFZYMKUMB-UHFFFAOYSA-N
XLogP3.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.07
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

2-(2-oxoheptan-4-yl)isoindole-1,3-dione
CID 11196218
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
2-(1,3-dioxoisoindol-2-yl)-5-oxohexanoyl chloride
CID 22959420
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide
CID 26734028
2-(1,3-dioxoisoindol-2-yl)pentanal
CID 171511019
(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 11970104
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-quinolin-8-ylpentanamide
CID 102253770

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione?
The IUPAC name of ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione (CID 143996703) is ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione.
What is the SMILES notation for ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione?
The canonical SMILES for ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione is CC.CCCC(C(C)=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione?
The InChIKey is XBDGUEFZYMKUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3.C2H6/c1-3-6-12(9(2)16)15-13(17)10-7-4-5-8-11(10)14(15)18;1-2/h4-5,7-8,12H,3,6H2,1-2H3;1-2H3.
What are the key properties of ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione?
ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione has a molecular weight of 275.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-oxohexan-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 143996703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).