1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane

C86H172F6 — CID 163800313

About 1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane

1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane (PubChem CID 163800313) has the molecular formula C86H172F6 and a molecular weight of 1327.35 g/mol. Its IUPAC name is 1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane.

Molecular Properties

• Compound Name: 1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane
• PubChem CID: 163800313
• Molecular Formula: C86H172F6
• Molecular Weight: 1327.35 g/mol
• Exact Mass: 1326.38
• IUPAC Name: 1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane
• SMILES: CC(C)(C)C.CC1CCC2(CC1)CC(C)(C)CC(C)(C)C2.CC1CCC2(CC1)CCC(C)(C)CC2.CC1CCC2(CCCC2)CC1.CCC(C)CC(F)(F)F.CCC(C)CC(F)(F)F.[2H]C(C)(C)C.[2H]C([2H])(C)C(C)(C)C.[2H]C([2H])(C)C(C)C.[2H]C1(C)CCCC1.[2H]C1(C)CCCCC1
• InChI: InChI=1S/C16H30.C14H26.C11H20.C7H14.2C6H11F3.C6H12.C6H14.2C5H12.C4H10/c1-13-6-8-16(9-7-13)11-14(2,3)10-15(4,5)12-16;1-12-4-6-14(7-5-12)10-8-13(2,3)9-11-14;1-10-4-8-11(9-5-10)6-2-3-7-11;1-7-5-3-2-4-6-7;2*1-3-5(2)4-6(7,8)9;1-6-4-2-3-5-6;1-5-6(2,3)4;1-5(2,3)4;1-4-5(2)3;1-4(2)3/h13H,6-12H2,1-5H3;12H,4-11H2,1-3H3;10H,2-9H2,1H3;7H,2-6H2,1H3;2*5H,3-4H2,1-2H3;6H,2-5H2,1H3;5H2,1-4H3;1-4H3;5H,4H2,1-3H3;4H,1-3H3/i;;;7D;;;6D;5D2;;4D2;4D
• InChIKey: NEJHSGQCUTUWKP-GQLJFTBESA-N
• XLogP: 32.92
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.35
LogP ≤ 5	32.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane?

The IUPAC name of 1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane (CID 163800313) is 1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane.

What is the SMILES notation for 1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane?

The canonical SMILES for 1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane is CC(C)(C)C.CC1CCC2(CC1)CC(C)(C)CC(C)(C)C2.CC1CCC2(CC1)CCC(C)(C)CC2.CC1CCC2(CCCC2)CC1.CCC(C)CC(F)(F)F.CCC(C)CC(F)(F)F.[2H]C(C)(C)C.[2H]C([2H])(C)C(C)(C)C.[2H]C([2H])(C)C(C)C.[2H]C1(C)CCCC1.[2H]C1(C)CCCCC1.

What is the InChIKey of 1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane?

The InChIKey is NEJHSGQCUTUWKP-GQLJFTBESA-N. The full InChI is InChI=1S/C16H30.C14H26.C11H20.C7H14.2C6H11F3.C6H12.C6H14.2C5H12.C4H10/c1-13-6-8-16(9-7-13)11-14(2,3)10-15(4,5)12-16;1-12-4-6-14(7-5-12)10-8-13(2,3)9-11-14;1-10-4-8-11(9-5-10)6-2-3-7-11;1-7-5-3-2-4-6-7;2*1-3-5(2)4-6(7,8)9;1-6-4-2-3-5-6;1-5-6(2,3)4;1-5(2,3)4;1-4-5(2)3;1-4(2)3/h13H,6-12H2,1-5H3;12H,4-11H2,1-3H3;10H,2-9H2,1H3;7H,2-6H2,1H3;2*5H,3-4H2,1-2H3;6H,2-5H2,1H3;5H2,1-4H3;1-4H3;5H,4H2,1-3H3;4H,1-3H3/i;;;7D;;;6D;5D2;;4D2;4D.

What are the key properties of 1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane?

1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane has a molecular weight of 1327.35 g/mol, XLogP of 32.92, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;bis(1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane is sourced from PubChem (CID 163800313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).