2-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H29NO2 — CID 71486035

IUPAC2-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCC(CC)CN1C(=O)C2CC(C)=C(C)CC2C1=O
InChIInChI=1S/C18H29NO2/c1-5-7-8-14(6-2)11-19-17(20)15-9-12(3)13(4)10-16(15)18(19)21/h14-16H,5-11H2,1-4H3
InChIKeyHVBMNAQVKSFMFX-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.93
Rot. Bonds6

About 2-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 71486035) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID71486035
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCCC(CC)CN1C(=O)C2CC(C)=C(C)CC2C1=O
InChIInChI=1S/C18H29NO2/c1-5-7-8-14(6-2)11-19-17(20)15-9-12(3)13(4)10-16(15)18(19)21/h14-16H,5-11H2,1-4H3
InChIKeyHVBMNAQVKSFMFX-UHFFFAOYSA-N
XLogP3.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.93
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-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 71486035) is 2-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCCC(CC)CN1C(=O)C2CC(C)=C(C)CC2C1=O.
What is the InChIKey of 2-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HVBMNAQVKSFMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-7-8-14(6-2)11-19-17(20)15-9-12(3)13(4)10-16(15)18(19)21/h14-16H,5-11H2,1-4H3.
What are the key properties of 2-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 291.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 71486035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).