1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane

C29H54 — CID 163948572

IUPAC1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane
SMILESCC(C)(C)C12CC(C(C)(C)C)(C1)C2.CC(C)(C)C12CCC(C(C)(C)C)(CC1)CC2
InChIInChI=1S/C16H30.C13H24/c1-13(2,3)15-7-10-16(11-8-15,12-9-15)14(4,5)6;1-10(2,3)12-7-13(8-12,9-12)11(4,5)6/h7-12H2,1-6H3;7-9H2,1-6H3
InChIKeyRXHUTZQDXMVSSH-UHFFFAOYSA-N
MW402.75 g/mol
LogP9.67
Rot. Bonds

About 1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane

1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane (PubChem CID 163948572) has the molecular formula C29H54 and a molecular weight of 402.75 g/mol. Its IUPAC name is 1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane.

Molecular Properties

Compound Name1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane
PubChem CID163948572
Molecular FormulaC29H54
Molecular Weight402.75 g/mol
Exact Mass402.42
IUPAC Name1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane
SMILESCC(C)(C)C12CC(C(C)(C)C)(C1)C2.CC(C)(C)C12CCC(C(C)(C)C)(CC1)CC2
InChIInChI=1S/C16H30.C13H24/c1-13(2,3)15-7-10-16(11-8-15,12-9-15)14(4,5)6;1-10(2,3)12-7-13(8-12,9-12)11(4,5)6/h7-12H2,1-6H3;7-9H2,1-6H3
InChIKeyRXHUTZQDXMVSSH-UHFFFAOYSA-N
XLogP9.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.75
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane with MolForge

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Related Compounds

1-tert-butyl-4-fluorobicyclo[2.2.2]octane
CID 12765182
CID 174117003
CID 174117003
3-tert-butyl-N-propan-2-ylbicyclo[1.1.1]pentan-1-amine
CID 168724986
2,4-ditert-butyl-1-methyl-2-azabicyclo[2.2.1]heptane
CID 170668423
1-tert-butyl-3-(2,2-dimethylpropoxy)bicyclo[1.1.1]pentane
CID 168850099
2,2-ditert-butylspiro[3.5]nonane
CID 155618656
1-tert-butyl-5-pentylbicyclo[3.2.2]nonane
CID 123496195
1,4-ditert-butylbicyclo[2.2.1]hept-2-ene
CID 144648547
(2S)-2-amino-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)acetic acid;hydrochloride
CID 16663637
1,5-ditert-butyl-2,2,4,4-tetramethyl-6,7-dithiabicyclo[3.1.1]heptane
CID 15307557
3-(1,1-difluoroethyl)bicyclo[1.1.1]pentan-1-amine
CID 118941238
N-[(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)methyl]propanamide
CID 145046191

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane?
The IUPAC name of 1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane (CID 163948572) is 1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane.
What is the SMILES notation for 1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane?
The canonical SMILES for 1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane is CC(C)(C)C12CC(C(C)(C)C)(C1)C2.CC(C)(C)C12CCC(C(C)(C)C)(CC1)CC2.
What is the InChIKey of 1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane?
The InChIKey is RXHUTZQDXMVSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30.C13H24/c1-13(2,3)15-7-10-16(11-8-15,12-9-15)14(4,5)6;1-10(2,3)12-7-13(8-12,9-12)11(4,5)6/h7-12H2,1-6H3;7-9H2,1-6H3.
What are the key properties of 1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane?
1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane has a molecular weight of 402.75 g/mol, XLogP of 9.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylbicyclo[2.2.2]octane;1,3-ditert-butylbicyclo[1.1.1]pentane is sourced from PubChem (CID 163948572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).