4-pentylbicyclo[2.2.2]octane-1-carboxylate

C14H23O2- — CID 22174046

IUPAC4-pentylbicyclo[2.2.2]octane-1-carboxylate
SMILESCCCCCC12CCC(C(=O)[O-])(CC1)CC2
InChIInChI=1S/C14H24O2/c1-2-3-4-5-13-6-9-14(10-7-13,11-8-13)12(15)16/h2-11H2,1H3,(H,15,16)/p-1
InChIKeyIAQHPZFALQQESM-UHFFFAOYSA-M
MW223.34 g/mol
LogP2.66
Rot. Bonds5

About 4-pentylbicyclo[2.2.2]octane-1-carboxylate

4-pentylbicyclo[2.2.2]octane-1-carboxylate (PubChem CID 22174046) has the molecular formula C14H23O2- and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-pentylbicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Name4-pentylbicyclo[2.2.2]octane-1-carboxylate
PubChem CID22174046
Molecular FormulaC14H23O2-
Molecular Weight223.34 g/mol
Exact Mass223.17
IUPAC Name4-pentylbicyclo[2.2.2]octane-1-carboxylate
SMILESCCCCCC12CCC(C(=O)[O-])(CC1)CC2
InChIInChI=1S/C14H24O2/c1-2-3-4-5-13-6-9-14(10-7-13,11-8-13)12(15)16/h2-11H2,1H3,(H,15,16)/p-1
InChIKeyIAQHPZFALQQESM-UHFFFAOYSA-M
XLogP2.66
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-pentylbicyclo[2.2.2]octane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-decylbicyclo[2.2.2]octane-1-carboxylic acid
CID 19799891
(4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate
CID 70462342
1-methyl-4-pentylbicyclo[2.2.2]octane
CID 13184609
1-pentylcyclohexane-1-carboxylate
CID 22407698
[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-hexyloxirane-2-carboxylate
CID 18406129
1-pentylbicyclo[2.2.2]octane
CID 13184608
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
11-(3-tridecyl-1-bicyclo[1.1.1]pentanyl)undecanamide
CID 175975616
1-(1-octylcyclopropyl)ethanone
CID 22042371
1-nonylcyclopropane-1-carboxylic acid
CID 54124337

Frequently Asked Questions

What is the IUPAC name of 4-pentylbicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of 4-pentylbicyclo[2.2.2]octane-1-carboxylate (CID 22174046) is 4-pentylbicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for 4-pentylbicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for 4-pentylbicyclo[2.2.2]octane-1-carboxylate is CCCCCC12CCC(C(=O)[O-])(CC1)CC2.
What is the InChIKey of 4-pentylbicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is IAQHPZFALQQESM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24O2/c1-2-3-4-5-13-6-9-14(10-7-13,11-8-13)12(15)16/h2-11H2,1H3,(H,15,16)/p-1.
What are the key properties of 4-pentylbicyclo[2.2.2]octane-1-carboxylate?
4-pentylbicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 223.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylbicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 22174046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).