2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol

C10H17NO — CID 163478460

IUPAC2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol
SMILESOCCN1CC2C=CCCC2C1
InChIInChI=1S/C10H17NO/c12-6-5-11-7-9-3-1-2-4-10(9)8-11/h1,3,9-10,12H,2,4-8H2
InChIKeyCCMNUNDJAFEDCN-UHFFFAOYSA-N
MW167.25 g/mol
LogP0.88
Rot. Bonds2

About 2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol

2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol (PubChem CID 163478460) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol.

Molecular Properties

Compound Name2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol
PubChem CID163478460
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol
SMILESOCCN1CC2C=CCCC2C1
InChIInChI=1S/C10H17NO/c12-6-5-11-7-9-3-1-2-4-10(9)8-11/h1,3,9-10,12H,2,4-8H2
InChIKeyCCMNUNDJAFEDCN-UHFFFAOYSA-N
XLogP0.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol?
The IUPAC name of 2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol (CID 163478460) is 2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol.
What is the SMILES notation for 2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol?
The canonical SMILES for 2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol is OCCN1CC2C=CCCC2C1.
What is the InChIKey of 2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol?
The InChIKey is CCMNUNDJAFEDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c12-6-5-11-7-9-3-1-2-4-10(9)8-11/h1,3,9-10,12H,2,4-8H2.
What are the key properties of 2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol?
2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol has a molecular weight of 167.25 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,3a,4,5,7a-hexahydroisoindol-2-yl)ethanol is sourced from PubChem (CID 163478460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).