3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C13H23NO — CID 118424452

IUPAC3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN1C(=O)C2CCCCC2C1C(C)(C)C
InChIInChI=1S/C13H23NO/c1-13(2,3)11-9-7-5-6-8-10(9)12(15)14(11)4/h9-11H,5-8H2,1-4H3
InChIKeyZXUWZWXKHQRDHM-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.68
Rot. Bonds

About 3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 118424452) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID118424452
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN1C(=O)C2CCCCC2C1C(C)(C)C
InChIInChI=1S/C13H23NO/c1-13(2,3)11-9-7-5-6-8-10(9)12(15)14(11)4/h9-11H,5-8H2,1-4H3
InChIKeyZXUWZWXKHQRDHM-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of 3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 118424452) is 3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for 3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for 3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is CN1C(=O)C2CCCCC2C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is ZXUWZWXKHQRDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-13(2,3)11-9-7-5-6-8-10(9)12(15)14(11)4/h9-11H,5-8H2,1-4H3.
What are the key properties of 3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 118424452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).