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

C12H21NO2 — CID 131036466

IUPAC4-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one
SMILESCC(=O)CCN1CC2CCC(O)CC2C1
InChIInChI=1S/C12H21NO2/c1-9(14)4-5-13-7-10-2-3-12(15)6-11(10)8-13/h10-12,15H,2-8H2,1H3
InChIKeyYAALCXAALSNFJE-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.06
Rot. Bonds3

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

4-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one (PubChem CID 131036466) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 4-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one
PubChem CID131036466
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name4-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one
SMILESCC(=O)CCN1CC2CCC(O)CC2C1
InChIInChI=1S/C12H21NO2/c1-9(14)4-5-13-7-10-2-3-12(15)6-11(10)8-13/h10-12,15H,2-8H2,1H3
InChIKeyYAALCXAALSNFJE-UHFFFAOYSA-N
XLogP1.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

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Related Compounds

Ethane;2-phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 91116481
(5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400255
(3aS,5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 134400259
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
2-[2-(Oxiran-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804462
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

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one?
The IUPAC name of 4-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one (CID 131036466) is 4-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one.
What is the SMILES notation for 4-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one?
The canonical SMILES for 4-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one is CC(=O)CCN1CC2CCC(O)CC2C1.
What is the InChIKey of 4-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one?
The InChIKey is YAALCXAALSNFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(14)4-5-13-7-10-2-3-12(15)6-11(10)8-13/h10-12,15H,2-8H2,1H3.
What are the key properties of 4-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one?
4-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one has a molecular weight of 211.30 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one is sourced from PubChem (CID 131036466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).