2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal

C12H21NO2 — CID 131150866

IUPAC2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal
SMILESCC(C)(C=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C12H21NO2/c1-12(2,8-14)13-6-9-3-4-11(15)5-10(9)7-13/h8-11,15H,3-7H2,1-2H3
InChIKeyAMNRJFKXYQCLGT-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.06
Rot. Bonds2

About 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal

2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal (PubChem CID 131150866) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal.

Molecular Properties

Compound Name2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal
PubChem CID131150866
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal
SMILESCC(C)(C=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C12H21NO2/c1-12(2,8-14)13-6-9-3-4-11(15)5-10(9)7-13/h8-11,15H,3-7H2,1-2H3
InChIKeyAMNRJFKXYQCLGT-UHFFFAOYSA-N
XLogP1.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal with MolForge

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Related Compounds

2-methyl-octahydro-1H-isoindol-5-ol
CID 75360937
(3aS,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 96223556
(3aS,5R,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 98289977
(3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 124711720
(3aR,5R,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 124711721
2-Butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804448
3-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one
CID 130804497
2-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)acetic acid
CID 130804528
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethanone
CID 130804529
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-one
CID 130854488
1-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one
CID 130855505
2-(2-Hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130899270

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal?
The IUPAC name of 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal (CID 131150866) is 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal.
What is the SMILES notation for 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal?
The canonical SMILES for 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal is CC(C)(C=O)N1CC2CCC(O)CC2C1.
What is the InChIKey of 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal?
The InChIKey is AMNRJFKXYQCLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2,8-14)13-6-9-3-4-11(15)5-10(9)7-13/h8-11,15H,3-7H2,1-2H3.
What are the key properties of 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal?
2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal has a molecular weight of 211.30 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-methylpropanal is sourced from PubChem (CID 131150866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).