3,4,5,6-tetramethylocta-1,6-diene

C12H22 — CID 54426147

IUPAC3,4,5,6-tetramethylocta-1,6-diene
SMILESC=CC(C)C(C)C(C)C(C)=CC
InChIInChI=1S/C12H22/c1-7-9(3)11(5)12(6)10(4)8-2/h7-9,11-12H,1H2,2-6H3
InChIKeyJISHLLPKZLBLJG-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.05
Rot. Bonds4

About 3,4,5,6-tetramethylocta-1,6-diene

3,4,5,6-tetramethylocta-1,6-diene (PubChem CID 54426147) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 3,4,5,6-tetramethylocta-1,6-diene.

Molecular Properties

Compound Name3,4,5,6-tetramethylocta-1,6-diene
PubChem CID54426147
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name3,4,5,6-tetramethylocta-1,6-diene
SMILESC=CC(C)C(C)C(C)C(C)=CC
InChIInChI=1S/C12H22/c1-7-9(3)11(5)12(6)10(4)8-2/h7-9,11-12H,1H2,2-6H3
InChIKeyJISHLLPKZLBLJG-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetramethylocta-1,6-diene?
The IUPAC name of 3,4,5,6-tetramethylocta-1,6-diene (CID 54426147) is 3,4,5,6-tetramethylocta-1,6-diene.
What is the SMILES notation for 3,4,5,6-tetramethylocta-1,6-diene?
The canonical SMILES for 3,4,5,6-tetramethylocta-1,6-diene is C=CC(C)C(C)C(C)C(C)=CC.
What is the InChIKey of 3,4,5,6-tetramethylocta-1,6-diene?
The InChIKey is JISHLLPKZLBLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-7-9(3)11(5)12(6)10(4)8-2/h7-9,11-12H,1H2,2-6H3.
What are the key properties of 3,4,5,6-tetramethylocta-1,6-diene?
3,4,5,6-tetramethylocta-1,6-diene has a molecular weight of 166.31 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetramethylocta-1,6-diene is sourced from PubChem (CID 54426147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).