1-pentylbicyclo[2.2.2]octane

C13H24 — CID 13184608

IUPAC1-pentylbicyclo[2.2.2]octane
SMILESCCCCCC12CCC(CC1)CC2
InChIInChI=1S/C13H24/c1-2-3-4-8-13-9-5-12(6-10-13)7-11-13/h12H,2-11H2,1H3
InChIKeyBBDCZTXYLIEMBT-UHFFFAOYSA-N
MW180.33 g/mol
LogP4.54
Rot. Bonds4

About 1-pentylbicyclo[2.2.2]octane

1-pentylbicyclo[2.2.2]octane (PubChem CID 13184608) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 1-pentylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-pentylbicyclo[2.2.2]octane
PubChem CID13184608
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name1-pentylbicyclo[2.2.2]octane
SMILESCCCCCC12CCC(CC1)CC2
InChIInChI=1S/C13H24/c1-2-3-4-8-13-9-5-12(6-10-13)7-11-13/h12H,2-11H2,1H3
InChIKeyBBDCZTXYLIEMBT-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-pentylbicyclo[2.2.2]octane
CID 13184609
1-cyclohexyl-4-heptylbicyclo[2.2.2]octane
CID 56607636
1-hexyladamantane
CID 585171
1-butyl-3-azabicyclo[3.2.1]octane
CID 84765341
1-tert-butyl-5-pentylbicyclo[3.2.2]nonane
CID 123496195
1-cyclopropyl-1-pentylcyclopropane
CID 173187185
8-methyl-1-propyltricyclo[10.6.2.24,15]docosane
CID 135018291
4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride
CID 21224588
methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride
CID 21224613
1-(4-methylphenyl)-4-pentylbicyclo[2.2.2]octane
CID 86138928
4-pentylbicyclo[2.2.2]octane-1-carboxylate
CID 22174046
4-decylbicyclo[2.2.2]octane-1-carboxylic acid
CID 19799891

Frequently Asked Questions

What is the IUPAC name of 1-pentylbicyclo[2.2.2]octane?
The IUPAC name of 1-pentylbicyclo[2.2.2]octane (CID 13184608) is 1-pentylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-pentylbicyclo[2.2.2]octane?
The canonical SMILES for 1-pentylbicyclo[2.2.2]octane is CCCCCC12CCC(CC1)CC2.
What is the InChIKey of 1-pentylbicyclo[2.2.2]octane?
The InChIKey is BBDCZTXYLIEMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-2-3-4-8-13-9-5-12(6-10-13)7-11-13/h12H,2-11H2,1H3.
What are the key properties of 1-pentylbicyclo[2.2.2]octane?
1-pentylbicyclo[2.2.2]octane has a molecular weight of 180.33 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylbicyclo[2.2.2]octane is sourced from PubChem (CID 13184608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).