2,6,6,7-tetramethylocta-1,4-diene

C12H22 — CID 123444802

IUPAC2,6,6,7-tetramethylocta-1,4-diene
SMILESC=C(C)CC=CC(C)(C)C(C)C
InChIInChI=1S/C12H22/c1-10(2)8-7-9-12(5,6)11(3)4/h7,9,11H,1,8H2,2-6H3
InChIKeyQTDMCBUJSRMKPX-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.19
Rot. Bonds4

About 2,6,6,7-tetramethylocta-1,4-diene

2,6,6,7-tetramethylocta-1,4-diene (PubChem CID 123444802) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 2,6,6,7-tetramethylocta-1,4-diene.

Molecular Properties

Compound Name2,6,6,7-tetramethylocta-1,4-diene
PubChem CID123444802
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name2,6,6,7-tetramethylocta-1,4-diene
SMILESC=C(C)CC=CC(C)(C)C(C)C
InChIInChI=1S/C12H22/c1-10(2)8-7-9-12(5,6)11(3)4/h7,9,11H,1,8H2,2-6H3
InChIKeyQTDMCBUJSRMKPX-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Humulene
CID 5281520
3,4,4-Trimethyl-2-pentene
CID 11738
2,3-Dimethyl-1,4-hexadiene
CID 5368910
2-Hexene, 2,5-dimethyl-
CID 18853
2,6,6,9-Tetramethyl-cycloundeca-1,4,8-triene
CID 6508206
3,4,4-Trimethyl-2-pentene, (2E)-
CID 5357254
3,5-Dimethyl-3-heptene
CID 5364776
5-Methyl-3-heptene (cis-and trans-mixture)
CID 5462826
C30 Botryococcene
CID 59053142
(1E,4E,8Z)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
CID 6187145
Santolina triene
CID 519872
2,6-Dimethyl-3-heptene
CID 102326

Frequently Asked Questions

What is the IUPAC name of 2,6,6,7-tetramethylocta-1,4-diene?
The IUPAC name of 2,6,6,7-tetramethylocta-1,4-diene (CID 123444802) is 2,6,6,7-tetramethylocta-1,4-diene.
What is the SMILES notation for 2,6,6,7-tetramethylocta-1,4-diene?
The canonical SMILES for 2,6,6,7-tetramethylocta-1,4-diene is C=C(C)CC=CC(C)(C)C(C)C.
What is the InChIKey of 2,6,6,7-tetramethylocta-1,4-diene?
The InChIKey is QTDMCBUJSRMKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-10(2)8-7-9-12(5,6)11(3)4/h7,9,11H,1,8H2,2-6H3.
What are the key properties of 2,6,6,7-tetramethylocta-1,4-diene?
2,6,6,7-tetramethylocta-1,4-diene has a molecular weight of 166.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6,7-tetramethylocta-1,4-diene is sourced from PubChem (CID 123444802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).