2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H21NO2 — CID 10752250

IUPAC2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCN1C(=O)C2CC(C)=C(C)CC2C1=O
InChIInChI=1S/C14H21NO2/c1-4-5-6-15-13(16)11-7-9(2)10(3)8-12(11)14(15)17/h11-12H,4-8H2,1-3H3
InChIKeyMYQZWWXOGYVYCM-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.52
Rot. Bonds3

About 2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 10752250) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID10752250
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCN1C(=O)C2CC(C)=C(C)CC2C1=O
InChIInChI=1S/C14H21NO2/c1-4-5-6-15-13(16)11-7-9(2)10(3)8-12(11)14(15)17/h11-12H,4-8H2,1-3H3
InChIKeyMYQZWWXOGYVYCM-UHFFFAOYSA-N
XLogP2.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 10752250) is 2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCCN1C(=O)C2CC(C)=C(C)CC2C1=O.
What is the InChIKey of 2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MYQZWWXOGYVYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-5-6-15-13(16)11-7-9(2)10(3)8-12(11)14(15)17/h11-12H,4-8H2,1-3H3.
What are the key properties of 2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 235.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 10752250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).