1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane;2-methylpentane;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,1,1-trideuterio-2-(trideuteriomethyl)butane

C92H176 — CID 161230879

About 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane;2-methylpentane;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,1,1-trideuterio-2-(trideuteriomethyl)butane

1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane;2-methylpentane;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,1,1-trideuterio-2-(trideuteriomethyl)butane (PubChem CID 161230879) has the molecular formula C92H176 and a molecular weight of 1306.57 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane;2-methylpentane;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,1,1-trideuterio-2-(trideuteriomethyl)butane.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane;2-methylpentane;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,1,1-trideuterio-2-(trideuteriomethyl)butane
• PubChem CID: 161230879
• Molecular Formula: C92H176
• Molecular Weight: 1306.57 g/mol
• Exact Mass: 1305.53
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane;2-methylpentane;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,1,1-trideuterio-2-(trideuteriomethyl)butane
• SMILES: CC1C2CC3CC(C2)CC1C3.CC1CC2CCC1C2.CC1CCCC1.CC1CCCCC1.CCC1C2CC3CC(C2)CC1C3.CCC1CC2CCC1C2.CCC1CCCC1.CCC1CCCCC1.CCCC(C)C.[2H]C([2H])([2H])C(CC)C([2H])([2H])[2H].[2H]C1([2H])C(C)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].[2H]C1([2H])C(C)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
• InChI: InChI=1S/C12H20.C11H18.C9H16.C8H14.C8H16.3C7H14.2C6H12.C6H14.C5H12/c1-2-12-10-4-8-3-9(6-10)7-11(12)5-8;1-7-10-3-8-2-9(5-10)6-11(7)4-8;1-2-8-5-7-3-4-9(8)6-7;1-6-4-7-2-3-8(6)5-7;1-2-8-6-4-3-5-7-8;2*1-7-5-3-2-4-6-7;1-2-7-5-3-4-6-7;2*1-6-4-2-3-5-6;1-4-5-6(2)3;1-4-5(2)3/h8-12H,2-7H2,1H3;7-11H,2-6H2,1H3;7-9H,2-6H2,1H3;6-8H,2-5H2,1H3;8H,2-7H2,1H3;3*7H,2-6H2,1H3;2*6H,2-5H2,1H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3/i;;;;;2D2,3D2,4D2,5D2,6D2;;;2D2,3D2,4D2,5D2;;;2D3,3D3
• InChIKey: UYSRMICJJNOCJK-FPMSAGAFSA-N
• XLogP: 31.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1306.57
LogP ≤ 5	31.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane;2-methylpentane;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,1,1-trideuterio-2-(trideuteriomethyl)butane?

The IUPAC name of 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane;2-methylpentane;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,1,1-trideuterio-2-(trideuteriomethyl)butane (CID 161230879) is 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane;2-methylpentane;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,1,1-trideuterio-2-(trideuteriomethyl)butane.

What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane;2-methylpentane;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,1,1-trideuterio-2-(trideuteriomethyl)butane?

The canonical SMILES for 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane;2-methylpentane;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,1,1-trideuterio-2-(trideuteriomethyl)butane is CC1C2CC3CC(C2)CC1C3.CC1CC2CCC1C2.CC1CCCC1.CC1CCCCC1.CCC1C2CC3CC(C2)CC1C3.CCC1CC2CCC1C2.CCC1CCCC1.CCC1CCCCC1.CCCC(C)C.[2H]C([2H])([2H])C(CC)C([2H])([2H])[2H].[2H]C1([2H])C(C)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].[2H]C1([2H])C(C)C([2H])([2H])C([2H])([2H])C1([2H])[2H].

What is the InChIKey of 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane;2-methylpentane;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,1,1-trideuterio-2-(trideuteriomethyl)butane?

The InChIKey is UYSRMICJJNOCJK-FPMSAGAFSA-N. The full InChI is InChI=1S/C12H20.C11H18.C9H16.C8H14.C8H16.3C7H14.2C6H12.C6H14.C5H12/c1-2-12-10-4-8-3-9(6-10)7-11(12)5-8;1-7-10-3-8-2-9(5-10)6-11(7)4-8;1-2-8-5-7-3-4-9(8)6-7;1-6-4-7-2-3-8(6)5-7;1-2-8-6-4-3-5-7-8;2*1-7-5-3-2-4-6-7;1-2-7-5-3-4-6-7;2*1-6-4-2-3-5-6;1-4-5-6(2)3;1-4-5(2)3/h8-12H,2-7H2,1H3;7-11H,2-6H2,1H3;7-9H,2-6H2,1H3;6-8H,2-5H2,1H3;8H,2-7H2,1H3;3*7H,2-6H2,1H3;2*6H,2-5H2,1H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3/i;;;;;2D2,3D2,4D2,5D2,6D2;;;2D2,3D2,4D2,5D2;;;2D3,3D3.

What are the key properties of 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane;2-methylpentane;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,1,1-trideuterio-2-(trideuteriomethyl)butane?

1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane;2-methylpentane;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,1,1-trideuterio-2-(trideuteriomethyl)butane has a molecular weight of 1306.57 g/mol, XLogP of 31.45, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,5,5-decadeuterio-6-methylcyclohexane;2-ethyladamantane;2-ethylbicyclo[2.2.1]heptane;ethylcyclohexane;ethylcyclopentane;2-methyladamantane;2-methylbicyclo[2.2.1]heptane;methylcyclohexane;methylcyclopentane;2-methylpentane;1,1,2,2,3,3,4,4-octadeuterio-5-methylcyclopentane;1,1,1-trideuterio-2-(trideuteriomethyl)butane is sourced from PubChem (CID 161230879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).