butane;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;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane

C95H196F6 — CID 167654616

About butane;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;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane

butane;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;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane (PubChem CID 167654616) has the molecular formula C95H196F6 and a molecular weight of 1459.64 g/mol. Its IUPAC name is butane;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;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane.

Molecular Properties

• Compound Name: butane;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;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane
• PubChem CID: 167654616
• Molecular Formula: C95H196F6
• Molecular Weight: 1459.64 g/mol
• Exact Mass: 1458.57
• IUPAC Name: butane;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;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane
• SMILES: CC.CC(C)(C)C.CC1CCC2(CC1)CC(C)(C)CC(C)(C)C2.CC1CCC2(CC1)CCC(C)(C)CC2.CC1CCC2(CCCC2)CC1.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]C1(C)CCCC1.[2H]C1(C)CCCCC1
• InChI: InChI=1S/C16H30.C14H26.C11H20.C7H14.2C6H11F3.C6H12.C6H14.2C5H12.2C4H10.C3H8.C2H6/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;1-3-4-2;1-3-2;1-2/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;3-4H2,1-2H3;3H2,1-2H3;1-2H3/t;;;;2*5-;;;;;;;;/m....00......../s1/i;;;7D;;;6D;5D2;;4D2;4D
• InChIKey: RBMZBDGWNUOOHM-UDPVNICOSA-N
• XLogP: 37.17
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1459.64
LogP ≤ 5	37.17
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-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane?

The IUPAC name of butane;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;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane (CID 167654616) is butane;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;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane.

What is the SMILES notation for butane;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;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane?

The canonical SMILES for butane;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;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane is CC.CC(C)(C)C.CC1CCC2(CC1)CC(C)(C)CC(C)(C)C2.CC1CCC2(CC1)CCC(C)(C)CC2.CC1CCC2(CCCC2)CC1.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]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-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane?

The InChIKey is RBMZBDGWNUOOHM-UDPVNICOSA-N. The full InChI is InChI=1S/C16H30.C14H26.C11H20.C7H14.2C6H11F3.C6H12.C6H14.2C5H12.2C4H10.C3H8.C2H6/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;1-3-4-2;1-3-2;1-2/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;3-4H2,1-2H3;3H2,1-2H3;1-2H3/t;;;;2*5-;;;;;;;;/m....00......../s1/i;;;7D;;;6D;5D2;;4D2;4D;;;.

What are the key properties of butane;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;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane?

butane;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;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane has a molecular weight of 1459.64 g/mol, XLogP of 37.17, 6 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-dideuterio-3,3-dimethylbutane;2,2-dideuterio-3-methylbutane;2,2-dimethylpropane;ethane;8-methylspiro[4.5]decane;2,2,4,4,9-pentamethylspiro[5.5]undecane;propane;bis((3S)-1,1,1-trifluoro-3-methylpentane);3,3,9-trimethylspiro[5.5]undecane is sourced from PubChem (CID 167654616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).