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

C15H27NO3 — CID 66469520

IUPAC1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCCOCCCN1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C15H27NO3/c1-2-19-11-5-10-16-13-7-4-3-6-12(13)8-9-14(16)15(17)18/h12-14H,2-11H2,1H3,(H,17,18)
InChIKeyBLARNQDCHWVXFF-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.52
Rot. Bonds6

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

1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66469520) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66469520
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCCOCCCN1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C15H27NO3/c1-2-19-11-5-10-16-13-7-4-3-6-12(13)8-9-14(16)15(17)18/h12-14H,2-11H2,1H3,(H,17,18)
InChIKeyBLARNQDCHWVXFF-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Related Compounds

1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471942
1-[4-(dimethylamino)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471132
1-(2-ethylsulfonylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469730
1-(4,4,4-trifluorobutyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 115514697
1-[2-(trifluoromethoxy)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471734
1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410
1-[2-(dimethylamino)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470128
1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469098
1-(4-ethoxybutanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 78980275
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 102877534
1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 107044989

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66469520) is 1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is CCOCCCN1C(C(=O)O)CCC2CCCCC21.
What is the InChIKey of 1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is BLARNQDCHWVXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-2-19-11-5-10-16-13-7-4-3-6-12(13)8-9-14(16)15(17)18/h12-14H,2-11H2,1H3,(H,17,18).
What are the key properties of 1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 269.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66469520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).