6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal

C16H19NO3 — CID 129105563

IUPAC6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal
SMILESCC(CC=O)CC(C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO3/c1-11(7-8-18)9-12(2)10-17-15(19)13-5-3-4-6-14(13)16(17)20/h3-6,8,11-12H,7,9-10H2,1-2H3
InChIKeyVSKQLYOYUMGQBQ-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.53
Rot. Bonds6

About 6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal

6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal (PubChem CID 129105563) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal.

Molecular Properties

Compound Name6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal
PubChem CID129105563
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal
SMILESCC(CC=O)CC(C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO3/c1-11(7-8-18)9-12(2)10-17-15(19)13-5-3-4-6-14(13)16(17)20/h3-6,8,11-12H,7,9-10H2,1-2H3
InChIKeyVSKQLYOYUMGQBQ-UHFFFAOYSA-N
XLogP2.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-3-iodo-2-methylpropyl]isoindole-1,3-dione
CID 10592421
2-(2,3,3-trimethylbutyl)isoindole-1,3-dione
CID 176792858
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184
4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 139039322
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-methyl-5-trimethylsilyl-4-(trimethylsilylmethyl)pent-3-enyl]isoindole-1,3-dione
CID 10500442
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
2-[(1-propan-2-ylpyrazol-3-yl)methyl]isoindole-1,3-dione
CID 91969599

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal?
The IUPAC name of 6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal (CID 129105563) is 6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal.
What is the SMILES notation for 6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal?
The canonical SMILES for 6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal is CC(CC=O)CC(C)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal?
The InChIKey is VSKQLYOYUMGQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(7-8-18)9-12(2)10-17-15(19)13-5-3-4-6-14(13)16(17)20/h3-6,8,11-12H,7,9-10H2,1-2H3.
What are the key properties of 6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal?
6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal has a molecular weight of 273.33 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxoisoindol-2-yl)-3,5-dimethylhexanal is sourced from PubChem (CID 129105563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).