propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate

C23H34O2 — CID 70501230

IUPACpropyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate
SMILESCCCCCC12CCC(c3ccc(C(=O)OCCC)cc3)(CC1)CC2
InChIInChI=1S/C23H34O2/c1-3-5-6-11-22-12-15-23(16-13-22,17-14-22)20-9-7-19(8-10-20)21(24)25-18-4-2/h7-10H,3-6,11-18H2,1-2H3
InChIKeyZEYKROKPFYVYOW-UHFFFAOYSA-N
MW342.52 g/mol
LogP6.43
Rot. Bonds8

About propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate

propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate (PubChem CID 70501230) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate.

Molecular Properties

Compound Namepropyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate
PubChem CID70501230
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Namepropyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate
SMILESCCCCCC12CCC(c3ccc(C(=O)OCCC)cc3)(CC1)CC2
InChIInChI=1S/C23H34O2/c1-3-5-6-11-22-12-15-23(16-13-22,17-14-22)20-9-7-19(8-10-20)21(24)25-18-4-2/h7-10H,3-6,11-18H2,1-2H3
InChIKeyZEYKROKPFYVYOW-UHFFFAOYSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
methyl 4-(4-propyl-1-bicyclo[2.2.2]octanyl)benzoate
CID 70500842
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
propyl 4-butoxybenzoate
CID 43389566
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate
CID 54413113
1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane
CID 54323205
propyl 4-hydroxybenzoate
CID 66683808
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
propyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415827

Frequently Asked Questions

What is the IUPAC name of propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate?
The IUPAC name of propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate (CID 70501230) is propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate.
What is the SMILES notation for propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate?
The canonical SMILES for propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate is CCCCCC12CCC(c3ccc(C(=O)OCCC)cc3)(CC1)CC2.
What is the InChIKey of propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate?
The InChIKey is ZEYKROKPFYVYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2/c1-3-5-6-11-22-12-15-23(16-13-22,17-14-22)20-9-7-19(8-10-20)21(24)25-18-4-2/h7-10H,3-6,11-18H2,1-2H3.
What are the key properties of propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate?
propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate has a molecular weight of 342.52 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(4-pentyl-1-bicyclo[2.2.2]octanyl)benzoate is sourced from PubChem (CID 70501230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).