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

C16H27NO3 — CID 66470882

IUPAC1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCCCCCC(=O)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C16H27NO3/c1-2-3-4-9-15(18)17-13-8-6-5-7-12(13)10-11-14(17)16(19)20/h12-14H,2-11H2,1H3,(H,19,20)
InChIKeyCSUQHVMEZBYZJV-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.20
Rot. Bonds5

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

1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66470882) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66470882
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCCCCCC(=O)N1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C16H27NO3/c1-2-3-4-9-15(18)17-13-8-6-5-7-12(13)10-11-14(17)16(19)20/h12-14H,2-11H2,1H3,(H,19,20)
InChIKeyCSUQHVMEZBYZJV-UHFFFAOYSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.20
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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Related Compounds

1-pentanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469665
1-(4-amino-4-methylpentanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469476
1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471942
1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169184
1-(4-ethoxybutanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 78980275
1-(4-amino-3-methylbutanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 81079520
1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410
1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469098
1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169264
(2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833787
1-[2-(2-aminoethoxy)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 79478817
1-(2-methylbutan-2-yloxycarbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 170530057

Frequently Asked Questions

What is the IUPAC name of 1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66470882) is 1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is CCCCCC(=O)N1C(C(=O)O)CCC2CCCCC21.
What is the InChIKey of 1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is CSUQHVMEZBYZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-2-3-4-9-15(18)17-13-8-6-5-7-12(13)10-11-14(17)16(19)20/h12-14H,2-11H2,1H3,(H,19,20).
What are the key properties of 1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 281.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexanoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66470882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).