2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid

C12H21NO2 — CID 91642913

IUPAC2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
SMILESCC1CCN(CC(=O)O)C2CCCCC12
InChIInChI=1S/C12H21NO2/c1-9-6-7-13(8-12(14)15)11-5-3-2-4-10(9)11/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyRMJCYTRHIVJWJV-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.97
Rot. Bonds2

About 2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid

2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid (PubChem CID 91642913) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
PubChem CID91642913
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid
SMILESCC1CCN(CC(=O)O)C2CCCCC12
InChIInChI=1S/C12H21NO2/c1-9-6-7-13(8-12(14)15)11-5-3-2-4-10(9)11/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyRMJCYTRHIVJWJV-UHFFFAOYSA-N
XLogP1.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid?
The IUPAC name of 2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid (CID 91642913) is 2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid is CC1CCN(CC(=O)O)C2CCCCC12.
What is the InChIKey of 2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid?
The InChIKey is RMJCYTRHIVJWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9-6-7-13(8-12(14)15)11-5-3-2-4-10(9)11/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid?
2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid has a molecular weight of 211.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetic acid is sourced from PubChem (CID 91642913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).