2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H25NO3 — CID 65121895

IUPAC2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1(C)CCC(O)(CN2C(=O)C3CC=CCC3C2=O)CC1
InChIInChI=1S/C17H25NO3/c1-16(2)7-9-17(21,10-8-16)11-18-14(19)12-5-3-4-6-13(12)15(18)20/h3-4,12-13,21H,5-11H2,1-2H3
InChIKeyYJCRILKCFKZZEX-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.27
Rot. Bonds2

About 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 65121895) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID65121895
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1(C)CCC(O)(CN2C(=O)C3CC=CCC3C2=O)CC1
InChIInChI=1S/C17H25NO3/c1-16(2)7-9-17(21,10-8-16)11-18-14(19)12-5-3-4-6-13(12)15(18)20/h3-4,12-13,21H,5-11H2,1-2H3
InChIKeyYJCRILKCFKZZEX-UHFFFAOYSA-N
XLogP2.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 65121895) is 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1(C)CCC(O)(CN2C(=O)C3CC=CCC3C2=O)CC1.
What is the InChIKey of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YJCRILKCFKZZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-16(2)7-9-17(21,10-8-16)11-18-14(19)12-5-3-4-6-13(12)15(18)20/h3-4,12-13,21H,5-11H2,1-2H3.
What are the key properties of 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 291.39 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 65121895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).