5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C15H25NO2 — CID 18740209

IUPAC5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(C)CCCN1C(=O)C2CCC(C)CC2C1=O
InChIInChI=1S/C15H25NO2/c1-10(2)5-4-8-16-14(17)12-7-6-11(3)9-13(12)15(16)18/h10-13H,4-9H2,1-3H3
InChIKeyVIBJNZQJQGGTEA-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.84
Rot. Bonds4

About 5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 18740209) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID18740209
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(C)CCCN1C(=O)C2CCC(C)CC2C1=O
InChIInChI=1S/C15H25NO2/c1-10(2)5-4-8-16-14(17)12-7-6-11(3)9-13(12)15(16)18/h10-13H,4-9H2,1-3H3
InChIKeyVIBJNZQJQGGTEA-UHFFFAOYSA-N
XLogP2.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,7aR)-2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
CID 44533242
(3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 171394291
2-Methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 12372447
N-(Chloromethyl-13C) Phthalimide-15N
CID 178856133
N-(Chloromethyl-13C) phthalimide
CID 178856142
1-Butyl-3-pentylpyrrolidine-2,5-dione
CID 12028442
Methyloctahydroisoindole-1,3,6-trione
CID 3097715
N-hydroxy-4-methylhexahydrophthalimide
CID 15593377
Perospirone Impurity 35
CID 90477926
2-(4-(Diethyl(methyl)-lambda(5)-azanyl)-1-methylbutyl)hexahydro-1H-isoindole-1,3(2H)-dione
CID 414114
2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
CID 45481120
2-ethyloctahydro-1H-isoindol-1-one
CID 92461

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 18740209) is 5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC(C)CCCN1C(=O)C2CCC(C)CC2C1=O.
What is the InChIKey of 5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is VIBJNZQJQGGTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-10(2)5-4-8-16-14(17)12-7-6-11(3)9-13(12)15(16)18/h10-13H,4-9H2,1-3H3.
What are the key properties of 5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 251.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 18740209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).