butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)

C53H118F6 — CID 161299096

About butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)

butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane) (PubChem CID 161299096) has the molecular formula C53H118F6 and a molecular weight of 878.57 g/mol. Its IUPAC name is butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane).

Molecular Properties

• Compound Name: butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)
• PubChem CID: 161299096
• Molecular Formula: C53H118F6
• Molecular Weight: 878.57 g/mol
• Exact Mass: 877.97
• IUPAC Name: butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)
• SMILES: CC.CCC.CCCC.CC[C@H](C)CC(F)(F)F.CC[C@H](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]C([2H])(C)CC.[2H]C1(C)CCCC1.[2H]C1(C)CCCCC1
• InChI: InChI=1S/C7H14.2C6H11F3.C6H12.C6H14.C5H12.3C4H10.C3H8.C2H6/c1-7-5-3-2-4-6-7;2*1-3-5(2)4-6(7,8)9;1-6-4-2-3-5-6;1-5-6(2,3)4;1-4-5(2)3;1-4(2)3;2*1-3-4-2;1-3-2;1-2/h7H,2-6H2,1H3;2*5H,3-4H2,1-2H3;6H,2-5H2,1H3;5H2,1-4H3;5H,4H2,1-3H3;4H,1-3H3;2*3-4H2,1-2H3;3H2,1-2H3;1-2H3/t;2*5-;;;;;;;;/m.00......../s1/i7D;;;6D;5D2;4D2;4D;3D2
• InChIKey: VHJDLDRODRIMHE-GCHXDRQYSA-N
• XLogP: 22.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.57
LogP ≤ 5	22.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)?

The IUPAC name of butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane) (CID 161299096) is butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane).

What is the SMILES notation for butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)?

The canonical SMILES for butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane) is CC.CCC.CCCC.CC[C@H](C)CC(F)(F)F.CC[C@H](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]C([2H])(C)CC.[2H]C1(C)CCCC1.[2H]C1(C)CCCCC1.

What is the InChIKey of butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)?

The InChIKey is VHJDLDRODRIMHE-GCHXDRQYSA-N. The full InChI is InChI=1S/C7H14.2C6H11F3.C6H12.C6H14.C5H12.3C4H10.C3H8.C2H6/c1-7-5-3-2-4-6-7;2*1-3-5(2)4-6(7,8)9;1-6-4-2-3-5-6;1-5-6(2,3)4;1-4-5(2)3;1-4(2)3;2*1-3-4-2;1-3-2;1-2/h7H,2-6H2,1H3;2*5H,3-4H2,1-2H3;6H,2-5H2,1H3;5H2,1-4H3;5H,4H2,1-3H3;4H,1-3H3;2*3-4H2,1-2H3;3H2,1-2H3;1-2H3/t;2*5-;;;;;;;;/m.00......../s1/i7D;;;6D;5D2;4D2;4D;3D2;;;.

What are the key properties of butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane)?

butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane) has a molecular weight of 878.57 g/mol, XLogP of 22.97, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for butane;1-deuterio-1-methylcyclohexane;1-deuterio-1-methylcyclopentane;2-deuterio-2-methylpropane;2,2-dideuteriobutane;2,2-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;ethane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane) is sourced from PubChem (CID 161299096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).