2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one

C17H25NO2 — CID 170439962

IUPAC2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one
SMILESCCCCC(CC)CN1C(=O)c2cc(C)ccc2C1O
InChIInChI=1S/C17H25NO2/c1-4-6-7-13(5-2)11-18-16(19)14-9-8-12(3)10-15(14)17(18)20/h8-10,13,16,19H,4-7,11H2,1-3H3
InChIKeyJLXDHKFOZJJTQJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.66
Rot. Bonds6

About 2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one

2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one (PubChem CID 170439962) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one
PubChem CID170439962
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one
SMILESCCCCC(CC)CN1C(=O)c2cc(C)ccc2C1O
InChIInChI=1S/C17H25NO2/c1-4-6-7-13(5-2)11-18-16(19)14-9-8-12(3)10-15(14)17(18)20/h8-10,13,16,19H,4-7,11H2,1-3H3
InChIKeyJLXDHKFOZJJTQJ-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-carboxy-N-(5-carboxypentyl)phthalimide
CID 1726561
3-Hydroxy-3-benzyl-2-prop-2-enylisoindolin-1-one
CID 2957302
2-Cyclopropyl-3-hydroxy-3-phenyl-1-isoindolinone
CID 2971914
2-benzyl-3-hydroxy-2,3-dihydro-1H-isoindol-1-one
CID 3240743
2-Ethyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 707457
2-Benzyl-3-hydroxy-3-methyl-2,3-dihydro-isoindol-1-one
CID 650824
2-(3-Methoxypropyl)-3-oxoisoindoline-4-carboxylic acid
CID 2064477
3-Benzyl-2-cyclohexyl-3-hydroxy-1-isoindolinone
CID 2955856
2-[2-(2-Fluorophenyl)ethyl]-3-hydroxy-3-methylisoindol-1-one
CID 3237528
1-Hydroxy-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 5308695
2-(1-ethoxycarbonylpiperidin-4-yl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 5309778
4-{[2-(2-hydroxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}benzoic acid
CID 831001

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one?
The IUPAC name of 2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one (CID 170439962) is 2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one is CCCCC(CC)CN1C(=O)c2cc(C)ccc2C1O.
What is the InChIKey of 2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one?
The InChIKey is JLXDHKFOZJJTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-6-7-13(5-2)11-18-16(19)14-9-8-12(3)10-15(14)17(18)20/h8-10,13,16,19H,4-7,11H2,1-3H3.
What are the key properties of 2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one?
2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one has a molecular weight of 275.39 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-3-hydroxy-6-methyl-3H-isoindol-1-one is sourced from PubChem (CID 170439962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).