4-decylbicyclo[2.2.2]octane-1-carboxylic acid

C19H34O2 — CID 19799891

IUPAC4-decylbicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCCCCCCCCCC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C19H34O2/c1-2-3-4-5-6-7-8-9-10-18-11-14-19(15-12-18,16-13-18)17(20)21/h2-16H2,1H3,(H,20,21)
InChIKeyAYWCOYBPVKNQNF-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.94
Rot. Bonds10

About 4-decylbicyclo[2.2.2]octane-1-carboxylic acid

4-decylbicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 19799891) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 4-decylbicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-decylbicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID19799891
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name4-decylbicyclo[2.2.2]octane-1-carboxylic acid
SMILESCCCCCCCCCCC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C19H34O2/c1-2-3-4-5-6-7-8-9-10-18-11-14-19(15-12-18,16-13-18)17(20)21/h2-16H2,1H3,(H,20,21)
InChIKeyAYWCOYBPVKNQNF-UHFFFAOYSA-N
XLogP5.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.94
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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Related Compounds

4-pentylbicyclo[2.2.2]octane-1-carboxylate
CID 22174046
(4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate
CID 70462342
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
1-methyl-4-pentylbicyclo[2.2.2]octane
CID 13184609
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-heptyl-2-methylcyclopropane-1-carboxylic acid
CID 70266688
1-octylcyclononane-1-carboxylic acid
CID 71245674
[methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium
CID 20755113
3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate
CID 25033210
2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid
CID 57080968
2-(1-dodecylcyclopropyl)acetic acid
CID 21495392

Frequently Asked Questions

What is the IUPAC name of 4-decylbicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-decylbicyclo[2.2.2]octane-1-carboxylic acid (CID 19799891) is 4-decylbicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-decylbicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-decylbicyclo[2.2.2]octane-1-carboxylic acid is CCCCCCCCCCC12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-decylbicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is AYWCOYBPVKNQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2/c1-2-3-4-5-6-7-8-9-10-18-11-14-19(15-12-18,16-13-18)17(20)21/h2-16H2,1H3,(H,20,21).
What are the key properties of 4-decylbicyclo[2.2.2]octane-1-carboxylic acid?
4-decylbicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 294.48 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decylbicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 19799891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).