2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C13H19NO3 — CID 113496250

IUPAC2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC(CCO)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H19NO3/c1-2-9(7-8-15)14-12(16)10-5-3-4-6-11(10)13(14)17/h3-4,9-11,15H,2,5-8H2,1H3
InChIKeyNKPLAENFVWYHPL-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.10
Rot. Bonds4

About 2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 113496250) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID113496250
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC(CCO)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H19NO3/c1-2-9(7-8-15)14-12(16)10-5-3-4-6-11(10)13(14)17/h3-4,9-11,15H,2,5-8H2,1H3
InChIKeyNKPLAENFVWYHPL-UHFFFAOYSA-N
XLogP1.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aR)-2-[(2R)-1-hydroxybutan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 107861673
2-(1-hydroxybutan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 61207522
3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107861617
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylpentanoic acid
CID 16793107
2-(1-amino-4-methylpentan-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 63889731
2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 107861671
3-(1-hydroxypentan-3-yl)imidazolidine-2,4-dione
CID 103936477
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98050631
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid
CID 104962865
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid
CID 60827716
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 43096642
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide
CID 98378438

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 113496250) is 2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC(CCO)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NKPLAENFVWYHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-9(7-8-15)14-12(16)10-5-3-4-6-11(10)13(14)17/h3-4,9-11,15H,2,5-8H2,1H3.
What are the key properties of 2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 237.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypentan-3-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 113496250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).