butane;1-deuterio-1-methylcyclohexane;2-deuterio-2-methylpropane;2-deuterio-1,1,1-trifluoro-2-methylpropane;2,2-dideuteriobutane;ethane;2-methylpropane;pentane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);1,1,1-trifluoro-2-methylpropane

C53H116F12 — CID 159527713

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

butane;1-deuterio-1-methylcyclohexane;2-deuterio-2-methylpropane;2-deuterio-1,1,1-trifluoro-2-methylpropane;2,2-dideuteriobutane;ethane;2-methylpropane;pentane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);1,1,1-trifluoro-2-methylpropane (PubChem CID 159527713) has the molecular formula C53H116F12 and a molecular weight of 986.52 g/mol. Its IUPAC name is butane;1-deuterio-1-methylcyclohexane;2-deuterio-2-methylpropane;2-deuterio-1,1,1-trifluoro-2-methylpropane;2,2-dideuteriobutane;ethane;2-methylpropane;pentane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);1,1,1-trifluoro-2-methylpropane.

Molecular Properties

• Compound Name: butane;1-deuterio-1-methylcyclohexane;2-deuterio-2-methylpropane;2-deuterio-1,1,1-trifluoro-2-methylpropane;2,2-dideuteriobutane;ethane;2-methylpropane;pentane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);1,1,1-trifluoro-2-methylpropane
• PubChem CID: 159527713
• Molecular Formula: C53H116F12
• Molecular Weight: 986.52 g/mol
• Exact Mass: 985.92
• IUPAC Name: butane;1-deuterio-1-methylcyclohexane;2-deuterio-2-methylpropane;2-deuterio-1,1,1-trifluoro-2-methylpropane;2,2-dideuteriobutane;ethane;2-methylpropane;pentane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);1,1,1-trifluoro-2-methylpropane
• SMILES: CC.CC(C)C.CC(C)C(F)(F)F.CCC.CCCC.CCCCC.CC[C@H](C)CC(F)(F)F.CC[C@H](C)CC(F)(F)F.[2H]C(C)(C)C.[2H]C(C)(C)C(F)(F)F.[2H]C([2H])(C)CC.[2H]C1(C)CCCCC1
• InChI: InChI=1S/C7H14.2C6H11F3.C5H12.2C4H7F3.4C4H10.C3H8.C2H6/c1-7-5-3-2-4-6-7;2*1-3-5(2)4-6(7,8)9;1-3-5-4-2;2*1-3(2)4(5,6)7;2*1-4(2)3;2*1-3-4-2;1-3-2;1-2/h7H,2-6H2,1H3;2*5H,3-4H2,1-2H3;3-5H2,1-2H3;2*3H,1-2H3;2*4H,1-3H3;2*3-4H2,1-2H3;3H2,1-2H3;1-2H3/t;2*5-;;;;;;;;;/m.00........./s1/i7D;;;;3D;;4D;;3D2
• InChIKey: MCPBEQUIGYIHFT-YHXVJCSSSA-N
• XLogP: 24.54
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.52
LogP ≤ 5	24.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

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

The IUPAC name of butane;1-deuterio-1-methylcyclohexane;2-deuterio-2-methylpropane;2-deuterio-1,1,1-trifluoro-2-methylpropane;2,2-dideuteriobutane;ethane;2-methylpropane;pentane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);1,1,1-trifluoro-2-methylpropane (CID 159527713) is butane;1-deuterio-1-methylcyclohexane;2-deuterio-2-methylpropane;2-deuterio-1,1,1-trifluoro-2-methylpropane;2,2-dideuteriobutane;ethane;2-methylpropane;pentane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);1,1,1-trifluoro-2-methylpropane.

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

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

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

The InChIKey is MCPBEQUIGYIHFT-YHXVJCSSSA-N. The full InChI is InChI=1S/C7H14.2C6H11F3.C5H12.2C4H7F3.4C4H10.C3H8.C2H6/c1-7-5-3-2-4-6-7;2*1-3-5(2)4-6(7,8)9;1-3-5-4-2;2*1-3(2)4(5,6)7;2*1-4(2)3;2*1-3-4-2;1-3-2;1-2/h7H,2-6H2,1H3;2*5H,3-4H2,1-2H3;3-5H2,1-2H3;2*3H,1-2H3;2*4H,1-3H3;2*3-4H2,1-2H3;3H2,1-2H3;1-2H3/t;2*5-;;;;;;;;;/m.00........./s1/i7D;;;;3D;;4D;;3D2;;;.

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

butane;1-deuterio-1-methylcyclohexane;2-deuterio-2-methylpropane;2-deuterio-1,1,1-trifluoro-2-methylpropane;2,2-dideuteriobutane;ethane;2-methylpropane;pentane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);1,1,1-trifluoro-2-methylpropane has a molecular weight of 986.52 g/mol, XLogP of 24.54, 8 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;2-deuterio-2-methylpropane;2-deuterio-1,1,1-trifluoro-2-methylpropane;2,2-dideuteriobutane;ethane;2-methylpropane;pentane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);1,1,1-trifluoro-2-methylpropane is sourced from PubChem (CID 159527713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).