3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene

C17H32 — CID 10908806

IUPAC3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene
SMILESC=CC(C(=CC(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H32/c1-11-13(16(5,6)7)14(17(8,9)10)12-15(2,3)4/h11-13H,1H2,2-10H3
InChIKeyHQUWAYKSEZYMIN-UHFFFAOYSA-N
MW236.44 g/mol
LogP5.85
Rot. Bonds2

About 3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene

3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene (PubChem CID 10908806) has the molecular formula C17H32 and a molecular weight of 236.44 g/mol. Its IUPAC name is 3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene.

Molecular Properties

Compound Name3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene
PubChem CID10908806
Molecular FormulaC17H32
Molecular Weight236.44 g/mol
Exact Mass236.25
IUPAC Name3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene
SMILESC=CC(C(=CC(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H32/c1-11-13(16(5,6)7)14(17(8,9)10)12-15(2,3)4/h11-13H,1H2,2-10H3
InChIKeyHQUWAYKSEZYMIN-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.44
LogP ≤ 55.85
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-ditert-butyl-6,6-dimethylhepta-1,4-diene?
The IUPAC name of 3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene (CID 10908806) is 3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene.
What is the SMILES notation for 3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene?
The canonical SMILES for 3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene is C=CC(C(=CC(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene?
The InChIKey is HQUWAYKSEZYMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32/c1-11-13(16(5,6)7)14(17(8,9)10)12-15(2,3)4/h11-13H,1H2,2-10H3.
What are the key properties of 3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene?
3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene has a molecular weight of 236.44 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene is sourced from PubChem (CID 10908806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).