2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid

C13H19NO5 — CID 54093956

IUPAC2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid
SMILESCC(C)C(C(=O)OO)n1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C13H19NO5/c1-7(2)10(13(17)19-18)14-11(15)8-5-3-4-6-9(8)12(14)16/h7,10,15-16,18H,3-6H2,1-2H3
InChIKeyMVUBZBAJXGHJLH-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.99
Rot. Bonds3

About 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid

2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid (PubChem CID 54093956) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid.

Molecular Properties

Compound Name2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid
PubChem CID54093956
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid
SMILESCC(C)C(C(=O)OO)n1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C13H19NO5/c1-7(2)10(13(17)19-18)14-11(15)8-5-3-4-6-9(8)12(14)16/h7,10,15-16,18H,3-6H2,1-2H3
InChIKeyMVUBZBAJXGHJLH-UHFFFAOYSA-N
XLogP1.99
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 12842415
2-Ethyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53685548
8-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylideneoctanoic acid
CID 53699760
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butanoic acid
CID 53714698
2-(2-Hydroxyethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53743516
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53786577
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexanoic acid
CID 53796524
[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 53892664
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid
CID 53950382
2-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53997456
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid
CID 54020574
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate
CID 54060804

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid?
The IUPAC name of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid (CID 54093956) is 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid.
What is the SMILES notation for 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid?
The canonical SMILES for 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid is CC(C)C(C(=O)OO)n1c(O)c2c(c1O)CCCC2.
What is the InChIKey of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid?
The InChIKey is MVUBZBAJXGHJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-7(2)10(13(17)19-18)14-11(15)8-5-3-4-6-9(8)12(14)16/h7,10,15-16,18H,3-6H2,1-2H3.
What are the key properties of 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid?
2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid is sourced from PubChem (CID 54093956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).