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

C12H21NO2 — CID 130804497

IUPAC3-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one
SMILESCC(=O)C(C)N1CC2CCC(O)CC2C1
InChIInChI=1S/C12H21NO2/c1-8(9(2)14)13-6-10-3-4-12(15)5-11(10)7-13/h8,10-12,15H,3-7H2,1-2H3
InChIKeyLZXVWWQAFAVLAD-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.06
Rot. Bonds2

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

3-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one (PubChem CID 130804497) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one.

Molecular Properties

Compound Name3-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one
PubChem CID130804497
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one
SMILESCC(=O)C(C)N1CC2CCC(O)CC2C1
InChIInChI=1S/C12H21NO2/c1-8(9(2)14)13-6-10-3-4-12(15)5-11(10)7-13/h8,10-12,15H,3-7H2,1-2H3
InChIKeyLZXVWWQAFAVLAD-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

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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-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile
CID 130804447
2-Butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804448
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 3-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one?
The IUPAC name of 3-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one (CID 130804497) is 3-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one.
What is the SMILES notation for 3-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one?
The canonical SMILES for 3-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one is CC(=O)C(C)N1CC2CCC(O)CC2C1.
What is the InChIKey of 3-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one?
The InChIKey is LZXVWWQAFAVLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8(9(2)14)13-6-10-3-4-12(15)5-11(10)7-13/h8,10-12,15H,3-7H2,1-2H3.
What are the key properties of 3-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one?
3-(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, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one is sourced from PubChem (CID 130804497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).