8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid

C18H27NO2 — CID 22662960

IUPAC8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid
SMILESCC(CCCCCCN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C18H27NO2/c1-15(18(20)21)8-4-2-3-7-12-19-13-11-16-9-5-6-10-17(16)14-19/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,20,21)
InChIKeyKWUBHSFORSYWFC-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.72
Rot. Bonds8

About 8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid

8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid (PubChem CID 22662960) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid.

Molecular Properties

Compound Name8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid
PubChem CID22662960
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid
SMILESCC(CCCCCCN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C18H27NO2/c1-15(18(20)21)8-4-2-3-7-12-19-13-11-16-9-5-6-10-17(16)14-19/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,20,21)
InChIKeyKWUBHSFORSYWFC-UHFFFAOYSA-N
XLogP3.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid?
The IUPAC name of 8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid (CID 22662960) is 8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid.
What is the SMILES notation for 8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid?
The canonical SMILES for 8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid is CC(CCCCCCN1CCc2ccccc2C1)C(=O)O.
What is the InChIKey of 8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid?
The InChIKey is KWUBHSFORSYWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-15(18(20)21)8-4-2-3-7-12-19-13-11-16-9-5-6-10-17(16)14-19/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,20,21).
What are the key properties of 8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid?
8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid has a molecular weight of 289.42 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyloctanoic acid is sourced from PubChem (CID 22662960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).