1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane

C70H148 — CID 163946683

IUPAC1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane
SMILESCC.CC.CC(C)(C)C.CCC(C)(C)C.CCC(C)C.[2H]C1(C)C(C)(C)CCCC1(C)C.[2H]C1(C)CC(C)(C)CC(C)(C)C1.[2H]C1(C)CCC(C)(C)CC1.[2H]C1(C)CCC2(CCCCC2)CC1.[2H]C1(C)CCCCC1
InChIInChI=1S/C12H22.2C11H22.C9H18.C7H14.C6H14.2C5H12.2C2H6/c1-11-5-9-12(10-6-11)7-3-2-4-8-12;1-9-6-10(2,3)8-11(4,5)7-9;1-9-10(2,3)7-6-8-11(9,4)5;1-8-4-6-9(2,3)7-5-8;1-7-5-3-2-4-6-7;1-5-6(2,3)4;1-5(2,3)4;1-4-5(2)3;2*1-2/h11H,2-10H2,1H3;2*9H,6-8H2,1-5H3;8H,4-7H2,1-3H3;7H,2-6H2,1H3;5H2,1-4H3;1-4H3;5H,4H2,1-3H3;2*1-2H3/i11D;2*9D;8D;7D;;;;;
InChIKeyRVSFTBUXWRJTRV-AYLAPNAXSA-N
MW994.98 g/mol
LogP26.27
Rot. Bonds1

About 1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane

1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane (PubChem CID 163946683) has the molecular formula C70H148 and a molecular weight of 994.98 g/mol. Its IUPAC name is 1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane.

Molecular Properties

Compound Name1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane
PubChem CID163946683
Molecular FormulaC70H148
Molecular Weight994.98 g/mol
Exact Mass994.19
IUPAC Name1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane
SMILESCC.CC.CC(C)(C)C.CCC(C)(C)C.CCC(C)C.[2H]C1(C)C(C)(C)CCCC1(C)C.[2H]C1(C)CC(C)(C)CC(C)(C)C1.[2H]C1(C)CCC(C)(C)CC1.[2H]C1(C)CCC2(CCCCC2)CC1.[2H]C1(C)CCCCC1
InChIInChI=1S/C12H22.2C11H22.C9H18.C7H14.C6H14.2C5H12.2C2H6/c1-11-5-9-12(10-6-11)7-3-2-4-8-12;1-9-6-10(2,3)8-11(4,5)7-9;1-9-10(2,3)7-6-8-11(9,4)5;1-8-4-6-9(2,3)7-5-8;1-7-5-3-2-4-6-7;1-5-6(2,3)4;1-5(2,3)4;1-4-5(2)3;2*1-2/h11H,2-10H2,1H3;2*9H,6-8H2,1-5H3;8H,4-7H2,1-3H3;7H,2-6H2,1H3;5H2,1-4H3;1-4H3;5H,4H2,1-3H3;2*1-2H3/i11D;2*9D;8D;7D;;;;;
InChIKeyRVSFTBUXWRJTRV-AYLAPNAXSA-N
XLogP26.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.98
LogP ≤ 526.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane?
The IUPAC name of 1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane (CID 163946683) is 1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane.
What is the SMILES notation for 1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane?
The canonical SMILES for 1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane is CC.CC.CC(C)(C)C.CCC(C)(C)C.CCC(C)C.[2H]C1(C)C(C)(C)CCCC1(C)C.[2H]C1(C)CC(C)(C)CC(C)(C)C1.[2H]C1(C)CCC(C)(C)CC1.[2H]C1(C)CCC2(CCCCC2)CC1.[2H]C1(C)CCCCC1.
What is the InChIKey of 1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane?
The InChIKey is RVSFTBUXWRJTRV-AYLAPNAXSA-N. The full InChI is InChI=1S/C12H22.2C11H22.C9H18.C7H14.C6H14.2C5H12.2C2H6/c1-11-5-9-12(10-6-11)7-3-2-4-8-12;1-9-6-10(2,3)8-11(4,5)7-9;1-9-10(2,3)7-6-8-11(9,4)5;1-8-4-6-9(2,3)7-5-8;1-7-5-3-2-4-6-7;1-5-6(2,3)4;1-5(2,3)4;1-4-5(2)3;2*1-2/h11H,2-10H2,1H3;2*9H,6-8H2,1-5H3;8H,4-7H2,1-3H3;7H,2-6H2,1H3;5H2,1-4H3;1-4H3;5H,4H2,1-3H3;2*1-2H3/i11D;2*9D;8D;7D;;;;;.
What are the key properties of 1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane?
1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane has a molecular weight of 994.98 g/mol, XLogP of 26.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-1-methylcyclohexane;3-deuterio-3-methylspiro[5.5]undecane;1-deuterio-1,3,3,5,5-pentamethylcyclohexane;2-deuterio-1,1,2,3,3-pentamethylcyclohexane;1-deuterio-1,4,4-trimethylcyclohexane;2,2-dimethylbutane;2,2-dimethylpropane;ethane;2-methylbutane is sourced from PubChem (CID 163946683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).