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

C14H23NO2 — CID 18740208

IUPAC2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(C)CCCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C14H23NO2/c1-10(2)6-5-9-15-13(16)11-7-3-4-8-12(11)14(15)17/h10-12H,3-9H2,1-2H3
InChIKeyIMPXEFGLHTXORP-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.60
Rot. Bonds4

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

2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 18740208) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID18740208
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(C)CCCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C14H23NO2/c1-10(2)6-5-9-15-13(16)11-7-3-4-8-12(11)14(15)17/h10-12H,3-9H2,1-2H3
InChIKeyIMPXEFGLHTXORP-UHFFFAOYSA-N
XLogP2.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexanecarbonyl-octahydro-1H-isoindole
CID 108452142
2-(1-piperidinylmethyl)hexahydro-1H-isoindole-1,3(2H)-dione
CID 2884529
(3aS,7aR)-2-butyl-7-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
CID 44533242
Perospirone Impurity 36
CID 154700090
(3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 171394291
2-Prop-2-enyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 227723
2-Methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 12372447
(3aS,7aS)-1-acetyl-7a-methyl-2,3,3a,4,6,7-hexahydroindol-5-one
CID 16059891
1-Butyl-3-pentylpyrrolidine-2,5-dione
CID 12028442
Methyloctahydroisoindole-1,3,6-trione
CID 3097715
N-(4-bromobutyl)cyclohexane-1,2-dicarboximide
CID 90477926
N-iodohexahydrophthalimide
CID 132049946

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 18740208) is 2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC(C)CCCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is IMPXEFGLHTXORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-10(2)6-5-9-15-13(16)11-7-3-4-8-12(11)14(15)17/h10-12H,3-9H2,1-2H3.
What are the key properties of 2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 237.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 18740208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).