1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane

C42H74 — CID 167643637

About 1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane

1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane (PubChem CID 167643637) has the molecular formula C42H74 and a molecular weight of 579.05 g/mol. Its IUPAC name is 1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane.

Molecular Properties

• Compound Name: 1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane
• PubChem CID: 167643637
• Molecular Formula: C42H74
• Molecular Weight: 579.05 g/mol
• Exact Mass: 578.58
• IUPAC Name: 1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane
• SMILES: CC(C)C12CC(C1)C2.CC(C)C12CC3CC(CC(C3)C1)C2.CC(C)C1CC2CCC1C2.CC(C)C1CCC2CCC1C2
• InChI: InChI=1S/C13H22.C11H20.C10H18.C8H14/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-8(2)11-6-4-9-3-5-10(11)7-9;1-7(2)10-6-8-3-4-9(10)5-8;1-6(2)8-3-7(4-8)5-8/h9-12H,3-8H2,1-2H3;8-11H,3-7H2,1-2H3;7-10H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3
• InChIKey: PNIPVUPMECTQEA-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.05
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane?

The IUPAC name of 1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane (CID 167643637) is 1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane.

What is the SMILES notation for 1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane?

The canonical SMILES for 1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane is CC(C)C12CC(C1)C2.CC(C)C12CC3CC(CC(C3)C1)C2.CC(C)C1CC2CCC1C2.CC(C)C1CCC2CCC1C2.

What is the InChIKey of 1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane?

The InChIKey is PNIPVUPMECTQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22.C11H20.C10H18.C8H14/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13;1-8(2)11-6-4-9-3-5-10(11)7-9;1-7(2)10-6-8-3-4-9(10)5-8;1-6(2)8-3-7(4-8)5-8/h9-12H,3-8H2,1-2H3;8-11H,3-7H2,1-2H3;7-10H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3.

What are the key properties of 1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane?

1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane has a molecular weight of 579.05 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yladamantane;2-propan-2-ylbicyclo[2.2.1]heptane;2-propan-2-ylbicyclo[3.2.1]octane;1-propan-2-ylbicyclo[1.1.1]pentane is sourced from PubChem (CID 167643637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).