1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H33NO2 — CID 66469098

IUPAC1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCCCCCCCN1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C18H33NO2/c1-2-3-4-5-6-7-10-13-19-16-12-9-8-11-15(16)14-17(19)18(20)21/h15-17H,2-14H2,1H3,(H,20,21)
InChIKeyCEUHJZNOKXTTQE-UHFFFAOYSA-N
MW295.47 g/mol
LogP4.45
Rot. Bonds9

About 1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66469098) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66469098
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCCCCCCCN1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C18H33NO2/c1-2-3-4-5-6-7-10-13-19-16-12-9-8-11-15(16)14-17(19)18(20)21/h15-17H,2-14H2,1H3,(H,20,21)
InChIKeyCEUHJZNOKXTTQE-UHFFFAOYSA-N
XLogP4.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.45
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-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410
1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471942
1-(2-ethylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471922
1-(3-methylbutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469501
1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470309
1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471558
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469313
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-[2-(methylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471527
1-(3-ethoxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469520
1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470950

Frequently Asked Questions

What is the IUPAC name of 1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66469098) is 1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCCCCCCCCN1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is CEUHJZNOKXTTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-2-3-4-5-6-7-10-13-19-16-12-9-8-11-15(16)14-17(19)18(20)21/h15-17H,2-14H2,1H3,(H,20,21).
What are the key properties of 1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 295.47 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66469098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).