2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H21NO3 — CID 139838727

IUPAC2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCCC2C(=O)N(C3CCCC3O)C(=O)C12
InChIInChI=1S/C14H21NO3/c1-8-4-2-5-9-12(8)14(18)15(13(9)17)10-6-3-7-11(10)16/h8-12,16H,2-7H2,1H3
InChIKeyPQIUTCRNAJKKSX-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.32
Rot. Bonds1

About 2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 139838727) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID139838727
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCCC2C(=O)N(C3CCCC3O)C(=O)C12
InChIInChI=1S/C14H21NO3/c1-8-4-2-5-9-12(8)14(18)15(13(9)17)10-6-3-7-11(10)16/h8-12,16H,2-7H2,1H3
InChIKeyPQIUTCRNAJKKSX-UHFFFAOYSA-N
XLogP1.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 139838727) is 2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCCC2C(=O)N(C3CCCC3O)C(=O)C12.
What is the InChIKey of 2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is PQIUTCRNAJKKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8-4-2-5-9-12(8)14(18)15(13(9)17)10-6-3-7-11(10)16/h8-12,16H,2-7H2,1H3.
What are the key properties of 2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 251.33 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycyclopentyl)-4-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 139838727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).