3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol

C13H25NO — CID 70889261

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol
SMILESCCC(CCO)C1CCC2CNCC2C1
InChIInChI=1S/C13H25NO/c1-2-10(5-6-15)11-3-4-12-8-14-9-13(12)7-11/h10-15H,2-9H2,1H3
InChIKeyKOJYRNOPSHWCEK-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.03
Rot. Bonds4

About 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol

3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol (PubChem CID 70889261) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol
PubChem CID70889261
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol
SMILESCCC(CCO)C1CCC2CNCC2C1
InChIInChI=1S/C13H25NO/c1-2-10(5-6-15)11-3-4-12-8-14-9-13(12)7-11/h10-15H,2-9H2,1H3
InChIKeyKOJYRNOPSHWCEK-UHFFFAOYSA-N
XLogP2.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol (CID 70889261) is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol is CCC(CCO)C1CCC2CNCC2C1.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol?
The InChIKey is KOJYRNOPSHWCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-2-10(5-6-15)11-3-4-12-8-14-9-13(12)7-11/h10-15H,2-9H2,1H3.
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol?
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol has a molecular weight of 211.35 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)pentan-1-ol is sourced from PubChem (CID 70889261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).