1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane

C40H66O — CID 159801144

IUPAC1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane
SMILESCC(C)C12C3C4C5C3C1C5C42.CC(C)C12CC(C1)C2.CC(C)C12CCC(CC1)CC2.CC(C)C12CCC(CC1)CO2
InChIInChI=1S/C11H14.C11H20.C10H18O.C8H14/c1-3(2)11-8-5-4-6(8)10(11)7(4)9(5)11;1-9(2)11-6-3-10(4-7-11)5-8-11;1-8(2)10-5-3-9(4-6-10)7-11-10;1-6(2)8-3-7(4-8)5-8/h3-10H,1-2H3;9-10H,3-8H2,1-2H3;8-9H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyNJUNXHAKJBSYLA-UHFFFAOYSA-N
MW562.97 g/mol
LogP10.67
Rot. Bonds4

About 1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane

1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane (PubChem CID 159801144) has the molecular formula C40H66O and a molecular weight of 562.97 g/mol. Its IUPAC name is 1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane
PubChem CID159801144
Molecular FormulaC40H66O
Molecular Weight562.97 g/mol
Exact Mass562.51
IUPAC Name1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane
SMILESCC(C)C12C3C4C5C3C1C5C42.CC(C)C12CC(C1)C2.CC(C)C12CCC(CC1)CC2.CC(C)C12CCC(CC1)CO2
InChIInChI=1S/C11H14.C11H20.C10H18O.C8H14/c1-3(2)11-8-5-4-6(8)10(11)7(4)9(5)11;1-9(2)11-6-3-10(4-7-11)5-8-11;1-8(2)10-5-3-9(4-6-10)7-11-10;1-6(2)8-3-7(4-8)5-8/h3-10H,1-2H3;9-10H,3-8H2,1-2H3;8-9H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyNJUNXHAKJBSYLA-UHFFFAOYSA-N
XLogP10.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.97
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane with MolForge

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Related Compounds

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CID 177123035
7,7-dimethyl-5-propan-2-ylbicyclo[3.2.1]octan-2-ol
CID 69037673
1-bromo-3,5-di(propan-2-yl)adamantane
CID 22763947
(1R)-1-(1-bicyclo[2.2.1]heptanyl)-2-methylpropan-1-ol
CID 134410192
1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane
CID 159542444
4-propan-2-yl-2-oxabicyclo[2.2.2]octane
CID 21352050
4,7-dimethyl-3-propan-2-yltetracyclo[4.2.0.02,5.03,8]octane
CID 171461401
1-(3-nitrobutan-2-yl)bicyclo[2.2.1]heptane
CID 70236838
1,5-di(propan-2-yl)bicyclo[3.3.3]undecane
CID 177092419
1,4-di(propan-2-yl)bicyclo[2.2.2]octan-2-ol
CID 138736701
1-(1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
CID 13184607

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane?
The IUPAC name of 1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane (CID 159801144) is 1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane?
The canonical SMILES for 1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane is CC(C)C12C3C4C5C3C1C5C42.CC(C)C12CC(C1)C2.CC(C)C12CCC(CC1)CC2.CC(C)C12CCC(CC1)CO2.
What is the InChIKey of 1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane?
The InChIKey is NJUNXHAKJBSYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.C11H20.C10H18O.C8H14/c1-3(2)11-8-5-4-6(8)10(11)7(4)9(5)11;1-9(2)11-6-3-10(4-7-11)5-8-11;1-8(2)10-5-3-9(4-6-10)7-11-10;1-6(2)8-3-7(4-8)5-8/h3-10H,1-2H3;9-10H,3-8H2,1-2H3;8-9H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3.
What are the key properties of 1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane?
1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane has a molecular weight of 562.97 g/mol, XLogP of 10.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylbicyclo[2.2.2]octane;1-propan-2-ylbicyclo[1.1.1]pentane;1-propan-2-ylcubane;1-propan-2-yl-2-oxabicyclo[2.2.2]octane is sourced from PubChem (CID 159801144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).