2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid

C14H25NO3 — CID 83049899

IUPAC2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid
SMILESCCCC(C(=O)O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H25NO3/c1-2-5-12(13(16)17)15-9-8-14(18)7-4-3-6-11(14)10-15/h11-12,18H,2-10H2,1H3,(H,16,17)
InChIKeyXQPDWWRYRKGQBO-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.87
Rot. Bonds4

About 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid (PubChem CID 83049899) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid.

Molecular Properties

Compound Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid
PubChem CID83049899
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid
SMILESCCCC(C(=O)O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H25NO3/c1-2-5-12(13(16)17)15-9-8-14(18)7-4-3-6-11(14)10-15/h11-12,18H,2-10H2,1H3,(H,16,17)
InChIKeyXQPDWWRYRKGQBO-UHFFFAOYSA-N
XLogP1.87
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid?
The IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid (CID 83049899) is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid.
What is the SMILES notation for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid?
The canonical SMILES for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid is CCCC(C(=O)O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid?
The InChIKey is XQPDWWRYRKGQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-2-5-12(13(16)17)15-9-8-14(18)7-4-3-6-11(14)10-15/h11-12,18H,2-10H2,1H3,(H,16,17).
What are the key properties of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid?
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid has a molecular weight of 255.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentanoic acid is sourced from PubChem (CID 83049899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).