5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione

C18H25NO2 — CID 91233618

IUPAC5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCCCCCCc1ccc2c(c1)C(=O)N(CC(C)C)C2=O
InChIInChI=1S/C18H25NO2/c1-4-5-6-7-8-14-9-10-15-16(11-14)18(21)19(17(15)20)12-13(2)3/h9-11,13H,4-8,12H2,1-3H3
InChIKeyJISCDWOCTHYNSC-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.06
Rot. Bonds7

About 5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione

5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione (PubChem CID 91233618) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione
PubChem CID91233618
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCCCCCCc1ccc2c(c1)C(=O)N(CC(C)C)C2=O
InChIInChI=1S/C18H25NO2/c1-4-5-6-7-8-14-9-10-15-16(11-14)18(21)19(17(15)20)12-13(2)3/h9-11,13H,4-8,12H2,1-3H3
InChIKeyJISCDWOCTHYNSC-UHFFFAOYSA-N
XLogP4.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octylanthracene-9,10-dione
CID 141254876
6-hexyl-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 57083921
7,18-bis[3-(3,6-dihexylcarbazol-9-yl)propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 58183725
3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid
CID 58822045
2-(1-benzyl-2,6-dioxopiperidin-3-yl)-5-octylisoindole-1,3-dione
CID 161001871
5-chloro-2-(4-heptylphenyl)isoindole-1,3-dione
CID 59549842
5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
CID 100956240
5-chloro-2-[4-(4-octylphenyl)phenyl]isoindole-1,3-dione
CID 46494812
2-[(4-hexylanilino)methyl]isoindole-1,3-dione
CID 3095699
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(3-phenylpropyl)urea
CID 108872760
5-amino-2-decylisoindole-1,3-dione
CID 132514130
5-amino-2-dodecylisoindole-1,3-dione
CID 100925036

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione?
The IUPAC name of 5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione (CID 91233618) is 5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione?
The canonical SMILES for 5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione is CCCCCCc1ccc2c(c1)C(=O)N(CC(C)C)C2=O.
What is the InChIKey of 5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione?
The InChIKey is JISCDWOCTHYNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-4-5-6-7-8-14-9-10-15-16(11-14)18(21)19(17(15)20)12-13(2)3/h9-11,13H,4-8,12H2,1-3H3.
What are the key properties of 5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione?
5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione has a molecular weight of 287.40 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-(2-methylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 91233618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).