2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione

C19H23NO4 — CID 167549198

IUPAC2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione
SMILESCCC(=O)C(C)(C)C(=O)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23NO4/c1-4-15(21)19(2,3)16(22)11-7-8-12-20-17(23)13-9-5-6-10-14(13)18(20)24/h5-6,9-10H,4,7-8,11-12H2,1-3H3
InChIKeyCEOZIADRADDFAT-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.03
Rot. Bonds8

About 2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione

2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione (PubChem CID 167549198) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione
PubChem CID167549198
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione
SMILESCCC(=O)C(C)(C)C(=O)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H23NO4/c1-4-15(21)19(2,3)16(22)11-7-8-12-20-17(23)13-9-5-6-10-14(13)18(20)24/h5-6,9-10H,4,7-8,11-12H2,1-3H3
InChIKeyCEOZIADRADDFAT-UHFFFAOYSA-N
XLogP3.03
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione
CID 46176828
2-[(Z)-5-bromo-9-oxodec-5-enyl]isoindole-1,3-dione
CID 11760619
2-[6-(1,3-dioxoisoindol-2-yl)hexylidene]propanedioic acid
CID 57182197
8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid
CID 19828637
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3,3-dimethylbutanamide
CID 108574012
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-2-phenylpropanoate
CID 7984738

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione?
The IUPAC name of 2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione (CID 167549198) is 2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione?
The canonical SMILES for 2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione is CCC(=O)C(C)(C)C(=O)CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione?
The InChIKey is CEOZIADRADDFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-4-15(21)19(2,3)16(22)11-7-8-12-20-17(23)13-9-5-6-10-14(13)18(20)24/h5-6,9-10H,4,7-8,11-12H2,1-3H3.
What are the key properties of 2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione?
2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione has a molecular weight of 329.40 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione is sourced from PubChem (CID 167549198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).