2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane

C31H68O2 — CID 161073610

About 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane

2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane (PubChem CID 161073610) has the molecular formula C31H68O2 and a molecular weight of 472.88 g/mol. Its IUPAC name is 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane.

Molecular Properties

• Compound Name: 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane
• PubChem CID: 161073610
• Molecular Formula: C31H68O2
• Molecular Weight: 472.88 g/mol
• Exact Mass: 472.52
• IUPAC Name: 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane
• SMILES: CC(C)/C=C/C(C)C.CC(C)CCC(C)C.CC(C)COC(C)C.CC(C)COCC(C)C
• InChI: InChI=1S/C8H18O.C8H18.C8H16.C7H16O/c1-7(2)5-9-6-8(3)4;2*1-7(2)5-6-8(3)4;1-6(2)5-8-7(3)4/h7-8H,5-6H2,1-4H3;7-8H,5-6H2,1-4H3;5-8H,1-4H3;6-7H,5H2,1-4H3/b;;6-5+
• InChIKey: UEYZVVMQOJFDBF-NNDYSKATSA-N
• XLogP: 10.32
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.88
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane?

The IUPAC name of 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane (CID 161073610) is 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane.

What is the SMILES notation for 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane?

The canonical SMILES for 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane is CC(C)/C=C/C(C)C.CC(C)CCC(C)C.CC(C)COC(C)C.CC(C)COCC(C)C.

What is the InChIKey of 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane?

The InChIKey is UEYZVVMQOJFDBF-NNDYSKATSA-N. The full InChI is InChI=1S/C8H18O.C8H18.C8H16.C7H16O/c1-7(2)5-9-6-8(3)4;2*1-7(2)5-6-8(3)4;1-6(2)5-8-7(3)4/h7-8H,5-6H2,1-4H3;7-8H,5-6H2,1-4H3;5-8H,1-4H3;6-7H,5H2,1-4H3/b;;6-5+;.

What are the key properties of 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane?

2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane has a molecular weight of 472.88 g/mol, XLogP of 10.32, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane is sourced from PubChem (CID 161073610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).