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

C15H27NO2 — CID 66471942

IUPAC1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCCCCCN1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C15H27NO2/c1-2-3-6-11-16-13-8-5-4-7-12(13)9-10-14(16)15(17)18/h12-14H,2-11H2,1H3,(H,17,18)
InChIKeyNFZGKJFVMFTNCU-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.28
Rot. Bonds5

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

1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66471942) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66471942
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESCCCCCN1C(C(=O)O)CCC2CCCCC21
InChIInChI=1S/C15H27NO2/c1-2-3-6-11-16-13-8-5-4-7-12(13)9-10-14(16)15(17)18/h12-14H,2-11H2,1H3,(H,17,18)
InChIKeyNFZGKJFVMFTNCU-UHFFFAOYSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.28
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 1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66471942) is 1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is CCCCCN1C(C(=O)O)CCC2CCCCC21.
What is the InChIKey of 1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is NFZGKJFVMFTNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-2-3-6-11-16-13-8-5-4-7-12(13)9-10-14(16)15(17)18/h12-14H,2-11H2,1H3,(H,17,18).
What are the key properties of 1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 253.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66471942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).