2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C13H21NO4 — CID 114171092

IUPAC2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCCOCCO
InChIInChI=1S/C13H21NO4/c15-7-9-18-8-3-6-14-12(16)10-4-1-2-5-11(10)13(14)17/h10-11,15H,1-9H2
InChIKeyKWVGPLBUYYYEDJ-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.56
Rot. Bonds6

About 2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 114171092) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID114171092
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCCOCCO
InChIInChI=1S/C13H21NO4/c15-7-9-18-8-3-6-14-12(16)10-4-1-2-5-11(10)13(14)17/h10-11,15H,1-9H2
InChIKeyKWVGPLBUYYYEDJ-UHFFFAOYSA-N
XLogP0.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 114171092) is 2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CCCOCCO.
What is the InChIKey of 2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KWVGPLBUYYYEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c15-7-9-18-8-3-6-14-12(16)10-4-1-2-5-11(10)13(14)17/h10-11,15H,1-9H2.
What are the key properties of 2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 255.31 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 114171092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).