2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C17H33NO — CID 81115421

IUPAC2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCCCCCCCN1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H33NO/c1-2-3-4-5-6-9-13-18-14-12-17(19)11-8-7-10-16(17)15-18/h16,19H,2-15H2,1H3
InChIKeyPQKBGCAQFCMPEY-UHFFFAOYSA-N
MW267.46 g/mol
LogP3.97
Rot. Bonds7

About 2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81115421) has the molecular formula C17H33NO and a molecular weight of 267.46 g/mol. Its IUPAC name is 2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81115421
Molecular FormulaC17H33NO
Molecular Weight267.46 g/mol
Exact Mass267.26
IUPAC Name2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCCCCCCCN1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H33NO/c1-2-3-4-5-6-9-13-18-14-12-17(19)11-8-7-10-16(17)15-18/h16,19H,2-15H2,1H3
InChIKeyPQKBGCAQFCMPEY-UHFFFAOYSA-N
XLogP3.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

2-(5-sulfanylpentyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81114952
6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)hexanoic acid
CID 81098229
2-(3-ethylsulfanylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 115723265
2-(2-piperidin-1-ylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286638
2-pent-4-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81116355
N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)ethyl]acetamide
CID 81115640
2-[3-(2,2,2-trifluoroethoxy)propyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115325
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide
CID 81097003
2-[2-(cyclopropylamino)ethyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81104097
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide
CID 81115110
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid
CID 81096702
2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286627

Frequently Asked Questions

What is the IUPAC name of 2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81115421) is 2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCCCCCCCN1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is PQKBGCAQFCMPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO/c1-2-3-4-5-6-9-13-18-14-12-17(19)11-8-7-10-16(17)15-18/h16,19H,2-15H2,1H3.
What are the key properties of 2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 267.46 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81115421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).