4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid

C21H30O2 — CID 12947945

IUPAC4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
SMILESCCCCCCC12CCC(c3ccc(C(=O)O)cc3)(CC1)CC2
InChIInChI=1S/C21H30O2/c1-2-3-4-5-10-20-11-14-21(15-12-20,16-13-20)18-8-6-17(7-9-18)19(22)23/h6-9H,2-5,10-16H2,1H3,(H,22,23)
InChIKeyCQNGKIIAAWZYFN-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.95
Rot. Bonds7

About 4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid

4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid (PubChem CID 12947945) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid.

Molecular Properties

Compound Name4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
PubChem CID12947945
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
SMILESCCCCCCC12CCC(c3ccc(C(=O)O)cc3)(CC1)CC2
InChIInChI=1S/C21H30O2/c1-2-3-4-5-10-20-11-14-21(15-12-20,16-13-20)18-8-6-17(7-9-18)19(22)23/h6-9H,2-5,10-16H2,1H3,(H,22,23)
InChIKeyCQNGKIIAAWZYFN-UHFFFAOYSA-N
XLogP5.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid?
The IUPAC name of 4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid (CID 12947945) is 4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid.
What is the SMILES notation for 4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid?
The canonical SMILES for 4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid is CCCCCCC12CCC(c3ccc(C(=O)O)cc3)(CC1)CC2.
What is the InChIKey of 4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid?
The InChIKey is CQNGKIIAAWZYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-2-3-4-5-10-20-11-14-21(15-12-20,16-13-20)18-8-6-17(7-9-18)19(22)23/h6-9H,2-5,10-16H2,1H3,(H,22,23).
What are the key properties of 4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid?
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid has a molecular weight of 314.47 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid is sourced from PubChem (CID 12947945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).