2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

C16H27NO2 — CID 90949798

IUPAC2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCCCCC(CC)Cn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C16H27NO2/c1-3-5-8-12(4-2)11-17-15(18)13-9-6-7-10-14(13)16(17)19/h12,18-19H,3-11H2,1-2H3
InChIKeyHMRBADMJPQVDIH-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.99
Rot. Bonds6

About 2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol

2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 90949798) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID90949798
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCCCCC(CC)Cn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C16H27NO2/c1-3-5-8-12(4-2)11-17-15(18)13-9-6-7-10-14(13)16(17)19/h12,18-19H,3-11H2,1-2H3
InChIKeyHMRBADMJPQVDIH-UHFFFAOYSA-N
XLogP3.99
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 90949798) is 2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is CCCCC(CC)Cn1c(O)c2c(c1O)CCCC2.
What is the InChIKey of 2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is HMRBADMJPQVDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-3-5-8-12(4-2)11-17-15(18)13-9-6-7-10-14(13)16(17)19/h12,18-19H,3-11H2,1-2H3.
What are the key properties of 2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 265.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 90949798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).