4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid

C14H25NO2 — CID 62213634

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid
SMILESCC(CCC(=O)O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H25NO2/c1-11(6-7-14(16)17)15-9-8-12-4-2-3-5-13(12)10-15/h11-13H,2-10H2,1H3,(H,16,17)
InChIKeyJLZZAJTUEVIARA-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.75
Rot. Bonds4

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid (PubChem CID 62213634) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid
PubChem CID62213634
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid
SMILESCC(CCC(=O)O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H25NO2/c1-11(6-7-14(16)17)15-9-8-12-4-2-3-5-13(12)10-15/h11-13H,2-10H2,1H3,(H,16,17)
InChIKeyJLZZAJTUEVIARA-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid (CID 62213634) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid is CC(CCC(=O)O)N1CCC2CCCCC2C1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid?
The InChIKey is JLZZAJTUEVIARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-11(6-7-14(16)17)15-9-8-12-4-2-3-5-13(12)10-15/h11-13H,2-10H2,1H3,(H,16,17).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid has a molecular weight of 239.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid is sourced from PubChem (CID 62213634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).