1-tert-butyl-5-pentylbicyclo[3.2.2]nonane

C18H34 — CID 123496195

IUPAC1-tert-butyl-5-pentylbicyclo[3.2.2]nonane
SMILESCCCCCC12CCCC(C(C)(C)C)(CC1)CC2
InChIInChI=1S/C18H34/c1-5-6-7-9-17-10-8-11-18(14-12-17,15-13-17)16(2,3)4/h5-15H2,1-4H3
InChIKeyWXEPCXNGSSTOAX-UHFFFAOYSA-N
MW250.47 g/mol
LogP6.34
Rot. Bonds4

About 1-tert-butyl-5-pentylbicyclo[3.2.2]nonane

1-tert-butyl-5-pentylbicyclo[3.2.2]nonane (PubChem CID 123496195) has the molecular formula C18H34 and a molecular weight of 250.47 g/mol. Its IUPAC name is 1-tert-butyl-5-pentylbicyclo[3.2.2]nonane.

Molecular Properties

Compound Name1-tert-butyl-5-pentylbicyclo[3.2.2]nonane
PubChem CID123496195
Molecular FormulaC18H34
Molecular Weight250.47 g/mol
Exact Mass250.27
IUPAC Name1-tert-butyl-5-pentylbicyclo[3.2.2]nonane
SMILESCCCCCC12CCCC(C(C)(C)C)(CC1)CC2
InChIInChI=1S/C18H34/c1-5-6-7-9-17-10-8-11-18(14-12-17,15-13-17)16(2,3)4/h5-15H2,1-4H3
InChIKeyWXEPCXNGSSTOAX-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.47
LogP ≤ 56.34
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-pentylbicyclo[2.2.2]octane
CID 13184608
1-cyclohexyl-4-heptylbicyclo[2.2.2]octane
CID 56607636
1,1,2,2-tetra(undecyl)cyclopentane
CID 18757655
4-decylbicyclo[2.2.2]octane-1-carboxylic acid
CID 19799891
4-pentylbicyclo[2.2.2]octane-1-carboxylate
CID 22174046
2-methyl-N-[(1-nonylcyclobutyl)methyl]propan-2-amine
CID 65194168
(4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate
CID 70462342
2-tert-butyl-2-nonylpyrrolidine
CID 66468101
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-hexyladamantane
CID 585171

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-pentylbicyclo[3.2.2]nonane?
The IUPAC name of 1-tert-butyl-5-pentylbicyclo[3.2.2]nonane (CID 123496195) is 1-tert-butyl-5-pentylbicyclo[3.2.2]nonane.
What is the SMILES notation for 1-tert-butyl-5-pentylbicyclo[3.2.2]nonane?
The canonical SMILES for 1-tert-butyl-5-pentylbicyclo[3.2.2]nonane is CCCCCC12CCCC(C(C)(C)C)(CC1)CC2.
What is the InChIKey of 1-tert-butyl-5-pentylbicyclo[3.2.2]nonane?
The InChIKey is WXEPCXNGSSTOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34/c1-5-6-7-9-17-10-8-11-18(14-12-17,15-13-17)16(2,3)4/h5-15H2,1-4H3.
What are the key properties of 1-tert-butyl-5-pentylbicyclo[3.2.2]nonane?
1-tert-butyl-5-pentylbicyclo[3.2.2]nonane has a molecular weight of 250.47 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-pentylbicyclo[3.2.2]nonane is sourced from PubChem (CID 123496195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).