4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione

C18H23NO3 — CID 141068081

IUPAC4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCC3(CCO)CCCCC3)cccc21
InChIInChI=1S/C18H23NO3/c20-12-11-18(8-2-1-3-9-18)10-7-13-5-4-6-14-15(13)17(22)19-16(14)21/h4-6,20H,1-3,7-12H2,(H,19,21,22)
InChIKeyHVZQQHAFSZQQHE-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.84
Rot. Bonds5

About 4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione

4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione (PubChem CID 141068081) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione
PubChem CID141068081
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCC3(CCO)CCCCC3)cccc21
InChIInChI=1S/C18H23NO3/c20-12-11-18(8-2-1-3-9-18)10-7-13-5-4-6-14-15(13)17(22)19-16(14)21/h4-6,20H,1-3,7-12H2,(H,19,21,22)
InChIKeyHVZQQHAFSZQQHE-UHFFFAOYSA-N
XLogP2.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
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 4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione (CID 141068081) is 4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione is O=C1NC(=O)c2c(CCC3(CCO)CCCCC3)cccc21.
What is the InChIKey of 4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione?
The InChIKey is HVZQQHAFSZQQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c20-12-11-18(8-2-1-3-9-18)10-7-13-5-4-6-14-15(13)17(22)19-16(14)21/h4-6,20H,1-3,7-12H2,(H,19,21,22).
What are the key properties of 4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione?
4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione has a molecular weight of 301.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2-hydroxyethyl)cyclohexyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 141068081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).