bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane

C54H104 — CID 158575482

About bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane

bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane (PubChem CID 158575482) has the molecular formula C54H104 and a molecular weight of 753.43 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane.

Molecular Properties

• Compound Name: bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane
• PubChem CID: 158575482
• Molecular Formula: C54H104
• Molecular Weight: 753.43 g/mol
• Exact Mass: 752.81
• IUPAC Name: bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane
• SMILES: C.C12C3C4C1C1C2C3C41.C1C2CC1C2.C1CC2CC(C1)C2.C1CC2CC1C2.C1CC2CCC1C2.C1CC2CCC1CC2.CC.CC.CC.CC.CC.CC
• InChI: InChI=1S/C8H8.C8H14.2C7H12.C6H10.C5H8.6C2H6.CH4/c1-2-5-3(1)7-4(1)6(2)8(5)7;1-2-8-5-3-7(1)4-6-8;1-2-7-4-3-6(1)5-7;1-2-6-4-7(3-1)5-6;1-2-6-3-5(1)4-6;1-4-2-5(1)3-4;6*1-2;/h1-8H;7-8H,1-6H2;2*6-7H,1-5H2;5-6H,1-4H2;4-5H,1-3H2;6*1-2H3;1H4
• InChIKey: HSPJUPGNQFUSEU-UHFFFAOYSA-N
• XLogP: 17.98
• TPSA: 0.00 Ų
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.43
LogP ≤ 5	17.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane?

The IUPAC name of bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane (CID 158575482) is bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane.

What is the SMILES notation for bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane?

The canonical SMILES for bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane is C.C12C3C4C1C1C2C3C41.C1C2CC1C2.C1CC2CC(C1)C2.C1CC2CC1C2.C1CC2CCC1C2.C1CC2CCC1CC2.CC.CC.CC.CC.CC.CC.

What is the InChIKey of bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane?

The InChIKey is HSPJUPGNQFUSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C8H14.2C7H12.C6H10.C5H8.6C2H6.CH4/c1-2-5-3(1)7-4(1)6(2)8(5)7;1-2-8-5-3-7(1)4-6-8;1-2-7-4-3-6(1)5-7;1-2-6-4-7(3-1)5-6;1-2-6-3-5(1)4-6;1-4-2-5(1)3-4;6*1-2;/h1-8H;7-8H,1-6H2;2*6-7H,1-5H2;5-6H,1-4H2;4-5H,1-3H2;6*1-2H3;1H4.

What are the key properties of bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane?

bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane has a molecular weight of 753.43 g/mol, XLogP of 17.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.1]heptane;bicyclo[3.1.1]heptane;bicyclo[2.1.1]hexane;bicyclo[2.2.2]octane;bicyclo[1.1.1]pentane;cubane;ethane;methane is sourced from PubChem (CID 158575482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).