5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C23H31NO2 — CID 70559240

IUPAC5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCCCCCC1CCc2cc(C(=O)O)ccc2C1C1CCC(C#N)CC1
InChIInChI=1S/C23H31NO2/c1-2-3-4-5-17-10-11-19-14-20(23(25)26)12-13-21(19)22(17)18-8-6-16(15-24)7-9-18/h12-14,16-18,22H,2-11H2,1H3,(H,25,26)
InChIKeyWJWGTJCZPDVVKX-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.94
Rot. Bonds6

About 5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 70559240) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID70559240
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCCCCCC1CCc2cc(C(=O)O)ccc2C1C1CCC(C#N)CC1
InChIInChI=1S/C23H31NO2/c1-2-3-4-5-17-10-11-19-14-20(23(25)26)12-13-21(19)22(17)18-8-6-16(15-24)7-9-18/h12-14,16-18,22H,2-11H2,1H3,(H,25,26)
InChIKeyWJWGTJCZPDVVKX-UHFFFAOYSA-N
XLogP5.94
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.94
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 5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 70559240) is 5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is CCCCCC1CCc2cc(C(=O)O)ccc2C1C1CCC(C#N)CC1.
What is the InChIKey of 5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is WJWGTJCZPDVVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-2-3-4-5-17-10-11-19-14-20(23(25)26)12-13-21(19)22(17)18-8-6-16(15-24)7-9-18/h12-14,16-18,22H,2-11H2,1H3,(H,25,26).
What are the key properties of 5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 353.51 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanocyclohexyl)-6-pentyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 70559240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).