6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid

C12H21NO2 — CID 83916849

IUPAC6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid
SMILESCC1(C)CCC2NCC(C(=O)O)CC2C1
InChIInChI=1S/C12H21NO2/c1-12(2)4-3-10-8(6-12)5-9(7-13-10)11(14)15/h8-10,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyIYXSZXAPNJXWLI-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.88
Rot. Bonds1

About 6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid

6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid (PubChem CID 83916849) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid
PubChem CID83916849
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid
SMILESCC1(C)CCC2NCC(C(=O)O)CC2C1
InChIInChI=1S/C12H21NO2/c1-12(2)4-3-10-8(6-12)5-9(7-13-10)11(14)15/h8-10,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyIYXSZXAPNJXWLI-UHFFFAOYSA-N
XLogP1.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid (CID 83916849) is 6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid is CC1(C)CCC2NCC(C(=O)O)CC2C1.
What is the InChIKey of 6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid?
The InChIKey is IYXSZXAPNJXWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2)4-3-10-8(6-12)5-9(7-13-10)11(14)15/h8-10,13H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid?
6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid has a molecular weight of 211.30 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 83916849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).