2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane

C80H176 — CID 161427340

About 2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane

2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane (PubChem CID 161427340) has the molecular formula C80H176 and a molecular weight of 1144.32 g/mol. Its IUPAC name is 2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane.

Molecular Properties

• Compound Name: 2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane
• PubChem CID: 161427340
• Molecular Formula: C80H176
• Molecular Weight: 1144.32 g/mol
• Exact Mass: 1143.41
• IUPAC Name: 2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane
• SMILES: CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)C.CC1CCC(C)(C)CC1.CC1CCC2(CCCCC2)CC1.CCC(C)(C)C.CCC1CCCC1.[2H]C(C)(C)C.[2H]C([2H])(C)C(C)(C)C.[2H]C([2H])(C)C1CCCC1.[2H]C1(C)CCC(C)(C)CC1
• InChI: InChI=1S/C12H22.2C9H18.2C7H14.2C6H14.2C5H12.2C4H10.3C2H6/c1-11-5-9-12(10-6-11)7-3-2-4-8-12;2*1-8-4-6-9(2,3)7-5-8;2*1-2-7-5-3-4-6-7;2*1-5-6(2,3)4;2*1-5(2,3)4;2*1-4(2)3;3*1-2/h11H,2-10H2,1H3;2*8H,4-7H2,1-3H3;2*7H,2-6H2,1H3;2*5H2,1-4H3;2*1-4H3;2*4H,1-3H3;3*1-2H3/i;8D;;2D2;;5D2;;;;4D
• InChIKey: VXNQNHSJBQJDER-HJFWCQOASA-N
• XLogP: 31.16
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1144.32
LogP ≤ 5	31.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane?

The IUPAC name of 2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane (CID 161427340) is 2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane.

What is the SMILES notation for 2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane?

The canonical SMILES for 2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane is CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)C.CC1CCC(C)(C)CC1.CC1CCC2(CCCCC2)CC1.CCC(C)(C)C.CCC1CCCC1.[2H]C(C)(C)C.[2H]C([2H])(C)C(C)(C)C.[2H]C([2H])(C)C1CCCC1.[2H]C1(C)CCC(C)(C)CC1.

What is the InChIKey of 2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane?

The InChIKey is VXNQNHSJBQJDER-HJFWCQOASA-N. The full InChI is InChI=1S/C12H22.2C9H18.2C7H14.2C6H14.2C5H12.2C4H10.3C2H6/c1-11-5-9-12(10-6-11)7-3-2-4-8-12;2*1-8-4-6-9(2,3)7-5-8;2*1-2-7-5-3-4-6-7;2*1-5-6(2,3)4;2*1-5(2,3)4;2*1-4(2)3;3*1-2/h11H,2-10H2,1H3;2*8H,4-7H2,1-3H3;2*7H,2-6H2,1H3;2*5H2,1-4H3;2*1-4H3;2*4H,1-3H3;3*1-2H3/i;8D;;2D2;;5D2;;;;4D;;;;.

What are the key properties of 2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane?

2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane has a molecular weight of 1144.32 g/mol, XLogP of 31.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-deuterio-2-methylpropane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dideuterio-3,3-dimethylbutane;1,1-dideuterioethylcyclopentane;2,2-dimethylbutane;bis(2,2-dimethylpropane);ethane;ethylcyclopentane;2-methylpropane;3-methylspiro[5.5]undecane;1,1,4-trimethylcyclohexane is sourced from PubChem (CID 161427340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).