2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol

C13H21NO2 — CID 83208367

IUPAC2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol
SMILESCC(C)(O)CCn1cc2c(c1)C(O)CCC2
InChIInChI=1S/C13H21NO2/c1-13(2,16)6-7-14-8-10-4-3-5-12(15)11(10)9-14/h8-9,12,15-16H,3-7H2,1-2H3
InChIKeyPNOMXISSXGCFHW-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.02
Rot. Bonds3

About 2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol

2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol (PubChem CID 83208367) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol
PubChem CID83208367
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol
SMILESCC(C)(O)CCn1cc2c(c1)C(O)CCC2
InChIInChI=1S/C13H21NO2/c1-13(2,16)6-7-14-8-10-4-3-5-12(15)11(10)9-14/h8-9,12,15-16H,3-7H2,1-2H3
InChIKeyPNOMXISSXGCFHW-UHFFFAOYSA-N
XLogP2.02
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The IUPAC name of 2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol (CID 83208367) is 2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The canonical SMILES for 2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol is CC(C)(O)CCn1cc2c(c1)C(O)CCC2.
What is the InChIKey of 2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol?
The InChIKey is PNOMXISSXGCFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-13(2,16)6-7-14-8-10-4-3-5-12(15)11(10)9-14/h8-9,12,15-16H,3-7H2,1-2H3.
What are the key properties of 2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol?
2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol has a molecular weight of 223.32 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-ol is sourced from PubChem (CID 83208367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).