3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene

C20H38 — CID 100951215

IUPAC3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene
SMILESCC(C)(C)C(=CC=C(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H38/c1-17(2,3)15(18(4,5)6)13-14-16(19(7,8)9)20(10,11)12/h13-14H,1-12H3
InChIKeyXESOHRPETHMNOZ-UHFFFAOYSA-N
MW278.52 g/mol
LogP7.02
Rot. Bonds1

About 3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene

3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene (PubChem CID 100951215) has the molecular formula C20H38 and a molecular weight of 278.52 g/mol. Its IUPAC name is 3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene.

Molecular Properties

Compound Name3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene
PubChem CID100951215
Molecular FormulaC20H38
Molecular Weight278.52 g/mol
Exact Mass278.30
IUPAC Name3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene
SMILESCC(C)(C)C(=CC=C(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H38/c1-17(2,3)15(18(4,5)6)13-14-16(19(7,8)9)20(10,11)12/h13-14H,1-12H3
InChIKeyXESOHRPETHMNOZ-UHFFFAOYSA-N
XLogP7.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.52
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 78453
Pentene, 2,4,4-trimethyl-
CID 102601787
1,2,3,4-Tetrakis(1,1-dimethylethyl)-1,3-cyclobutadiene
CID 144193
Tetramethylsqualene
CID 129682951
2,6,6,9-Tetramethyl-3-methylidenecycloundeca-1,4,8-triene
CID 162866320
3-Hexene, 2,2,5,5-tetramethyl-3,4-bis(1,1-dimethylethyl)-
CID 141452
1,3-Cyclopentadiene,1,3-bis(1,1-dimethylethyl)-
CID 144574
3-Tert-butyl-4,4-dimethylpent-2-ene
CID 13031507
3,4-Bis(1,1-dimethylethyl)-2,2,5,5-tetramethyl-3-hexene
CID 13179773
Tri-t-butylethylethylene
CID 13595544
(5E,11E)-3,14-ditert-butyl-2,2,15,15-tetramethylhexadeca-3,5,11,13-tetraen-7,9-diyne
CID 46918896
1,2,3-Tri-tert-butylcyclobuta-1,3-diene
CID 12450539

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene?
The IUPAC name of 3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene (CID 100951215) is 3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene.
What is the SMILES notation for 3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene?
The canonical SMILES for 3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene is CC(C)(C)C(=CC=C(C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene?
The InChIKey is XESOHRPETHMNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38/c1-17(2,3)15(18(4,5)6)13-14-16(19(7,8)9)20(10,11)12/h13-14H,1-12H3.
What are the key properties of 3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene?
3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene has a molecular weight of 278.52 g/mol, XLogP of 7.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-2,2,7,7-tetramethylocta-3,5-diene is sourced from PubChem (CID 100951215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).