1-tert-butyl-2,3-dimethylcyclohexane;1-tert-butyl-2,4-dimethylcyclohexane;1-tert-butyl-3,5-dimethylcyclohexane;2-tert-butyl-1,1-dimethylcyclohexane;2-tert-butyl-1,3-dimethylcyclohexane;2-tert-butyl-1,4-dimethylcyclohexane;4-tert-butyl-1,2-dimethylcyclohexane

C84H168 — CID 161366975

About 1-tert-butyl-2,3-dimethylcyclohexane;1-tert-butyl-2,4-dimethylcyclohexane;1-tert-butyl-3,5-dimethylcyclohexane;2-tert-butyl-1,1-dimethylcyclohexane;2-tert-butyl-1,3-dimethylcyclohexane;2-tert-butyl-1,4-dimethylcyclohexane;4-tert-butyl-1,2-dimethylcyclohexane

1-tert-butyl-2,3-dimethylcyclohexane;1-tert-butyl-2,4-dimethylcyclohexane;1-tert-butyl-3,5-dimethylcyclohexane;2-tert-butyl-1,1-dimethylcyclohexane;2-tert-butyl-1,3-dimethylcyclohexane;2-tert-butyl-1,4-dimethylcyclohexane;4-tert-butyl-1,2-dimethylcyclohexane (PubChem CID 161366975) has the molecular formula C84H168 and a molecular weight of 1178.27 g/mol. Its IUPAC name is 1-tert-butyl-2,3-dimethylcyclohexane;1-tert-butyl-2,4-dimethylcyclohexane;1-tert-butyl-3,5-dimethylcyclohexane;2-tert-butyl-1,1-dimethylcyclohexane;2-tert-butyl-1,3-dimethylcyclohexane;2-tert-butyl-1,4-dimethylcyclohexane;4-tert-butyl-1,2-dimethylcyclohexane.

Molecular Properties

• Compound Name: 1-tert-butyl-2,3-dimethylcyclohexane;1-tert-butyl-2,4-dimethylcyclohexane;1-tert-butyl-3,5-dimethylcyclohexane;2-tert-butyl-1,1-dimethylcyclohexane;2-tert-butyl-1,3-dimethylcyclohexane;2-tert-butyl-1,4-dimethylcyclohexane;4-tert-butyl-1,2-dimethylcyclohexane
• PubChem CID: 161366975
• Molecular Formula: C84H168
• Molecular Weight: 1178.27 g/mol
• Exact Mass: 1177.31
• IUPAC Name: 1-tert-butyl-2,3-dimethylcyclohexane;1-tert-butyl-2,4-dimethylcyclohexane;1-tert-butyl-3,5-dimethylcyclohexane;2-tert-butyl-1,1-dimethylcyclohexane;2-tert-butyl-1,3-dimethylcyclohexane;2-tert-butyl-1,4-dimethylcyclohexane;4-tert-butyl-1,2-dimethylcyclohexane
• SMILES: CC(C)(C)C1CCCCC1(C)C.CC1CC(C)CC(C(C)(C)C)C1.CC1CCC(C(C)(C)C)C(C)C1.CC1CCC(C(C)(C)C)CC1C.CC1CCC(C)C(C(C)(C)C)C1.CC1CCCC(C(C)(C)C)C1C.CC1CCCC(C)C1C(C)(C)C
• InChI: InChI=1S/7C12H24/c1-9-6-10(2)8-11(7-9)12(3,4)5;1-9-6-7-11(8-10(9)2)12(3,4)5;1-9-6-7-11(10(2)8-9)12(3,4)5;1-9-6-7-10(2)11(8-9)12(3,4)5;1-11(2,3)10-8-6-7-9-12(10,4)5;1-9-7-6-8-11(10(9)2)12(3,4)5;1-9-7-6-8-10(2)11(9)12(3,4)5/h4*9-11H,6-8H2,1-5H3;10H,6-9H2,1-5H3;2*9-11H,6-8H2,1-5H3
• InChIKey: VPYBWXNZRMMGFX-UHFFFAOYSA-N
• XLogP: 28.88
• TPSA: 0.00 Ų
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.27
LogP ≤ 5	28.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3-dimethylcyclohexane;1-tert-butyl-2,4-dimethylcyclohexane;1-tert-butyl-3,5-dimethylcyclohexane;2-tert-butyl-1,1-dimethylcyclohexane;2-tert-butyl-1,3-dimethylcyclohexane;2-tert-butyl-1,4-dimethylcyclohexane;4-tert-butyl-1,2-dimethylcyclohexane?

The IUPAC name of 1-tert-butyl-2,3-dimethylcyclohexane;1-tert-butyl-2,4-dimethylcyclohexane;1-tert-butyl-3,5-dimethylcyclohexane;2-tert-butyl-1,1-dimethylcyclohexane;2-tert-butyl-1,3-dimethylcyclohexane;2-tert-butyl-1,4-dimethylcyclohexane;4-tert-butyl-1,2-dimethylcyclohexane (CID 161366975) is 1-tert-butyl-2,3-dimethylcyclohexane;1-tert-butyl-2,4-dimethylcyclohexane;1-tert-butyl-3,5-dimethylcyclohexane;2-tert-butyl-1,1-dimethylcyclohexane;2-tert-butyl-1,3-dimethylcyclohexane;2-tert-butyl-1,4-dimethylcyclohexane;4-tert-butyl-1,2-dimethylcyclohexane.

What is the SMILES notation for 1-tert-butyl-2,3-dimethylcyclohexane;1-tert-butyl-2,4-dimethylcyclohexane;1-tert-butyl-3,5-dimethylcyclohexane;2-tert-butyl-1,1-dimethylcyclohexane;2-tert-butyl-1,3-dimethylcyclohexane;2-tert-butyl-1,4-dimethylcyclohexane;4-tert-butyl-1,2-dimethylcyclohexane?

The canonical SMILES for 1-tert-butyl-2,3-dimethylcyclohexane;1-tert-butyl-2,4-dimethylcyclohexane;1-tert-butyl-3,5-dimethylcyclohexane;2-tert-butyl-1,1-dimethylcyclohexane;2-tert-butyl-1,3-dimethylcyclohexane;2-tert-butyl-1,4-dimethylcyclohexane;4-tert-butyl-1,2-dimethylcyclohexane is CC(C)(C)C1CCCCC1(C)C.CC1CC(C)CC(C(C)(C)C)C1.CC1CCC(C(C)(C)C)C(C)C1.CC1CCC(C(C)(C)C)CC1C.CC1CCC(C)C(C(C)(C)C)C1.CC1CCCC(C(C)(C)C)C1C.CC1CCCC(C)C1C(C)(C)C.

What is the InChIKey of 1-tert-butyl-2,3-dimethylcyclohexane;1-tert-butyl-2,4-dimethylcyclohexane;1-tert-butyl-3,5-dimethylcyclohexane;2-tert-butyl-1,1-dimethylcyclohexane;2-tert-butyl-1,3-dimethylcyclohexane;2-tert-butyl-1,4-dimethylcyclohexane;4-tert-butyl-1,2-dimethylcyclohexane?

The InChIKey is VPYBWXNZRMMGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/7C12H24/c1-9-6-10(2)8-11(7-9)12(3,4)5;1-9-6-7-11(8-10(9)2)12(3,4)5;1-9-6-7-11(10(2)8-9)12(3,4)5;1-9-6-7-10(2)11(8-9)12(3,4)5;1-11(2,3)10-8-6-7-9-12(10,4)5;1-9-7-6-8-11(10(9)2)12(3,4)5;1-9-7-6-8-10(2)11(9)12(3,4)5/h4*9-11H,6-8H2,1-5H3;10H,6-9H2,1-5H3;2*9-11H,6-8H2,1-5H3.

What are the key properties of 1-tert-butyl-2,3-dimethylcyclohexane;1-tert-butyl-2,4-dimethylcyclohexane;1-tert-butyl-3,5-dimethylcyclohexane;2-tert-butyl-1,1-dimethylcyclohexane;2-tert-butyl-1,3-dimethylcyclohexane;2-tert-butyl-1,4-dimethylcyclohexane;4-tert-butyl-1,2-dimethylcyclohexane?

1-tert-butyl-2,3-dimethylcyclohexane;1-tert-butyl-2,4-dimethylcyclohexane;1-tert-butyl-3,5-dimethylcyclohexane;2-tert-butyl-1,1-dimethylcyclohexane;2-tert-butyl-1,3-dimethylcyclohexane;2-tert-butyl-1,4-dimethylcyclohexane;4-tert-butyl-1,2-dimethylcyclohexane has a molecular weight of 1178.27 g/mol, XLogP of 28.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2,3-dimethylcyclohexane;1-tert-butyl-2,4-dimethylcyclohexane;1-tert-butyl-3,5-dimethylcyclohexane;2-tert-butyl-1,1-dimethylcyclohexane;2-tert-butyl-1,3-dimethylcyclohexane;2-tert-butyl-1,4-dimethylcyclohexane;4-tert-butyl-1,2-dimethylcyclohexane is sourced from PubChem (CID 161366975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).