3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene

C16H30 — CID 15696317

IUPAC3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene
SMILESCC(C)=C(C(=C(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H30/c1-11(2)13(15(5,6)7)14(12(3)4)16(8,9)10/h1-10H3
InChIKeyMJAADJGXCRPWJN-UHFFFAOYSA-N
MW222.42 g/mol
LogP5.75
Rot. Bonds1

About 3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene

3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene (PubChem CID 15696317) has the molecular formula C16H30 and a molecular weight of 222.42 g/mol. Its IUPAC name is 3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene.

Molecular Properties

Compound Name3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene
PubChem CID15696317
Molecular FormulaC16H30
Molecular Weight222.42 g/mol
Exact Mass222.23
IUPAC Name3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene
SMILESCC(C)=C(C(=C(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H30/c1-11(2)13(15(5,6)7)14(12(3)4)16(8,9)10/h1-10H3
InChIKeyMJAADJGXCRPWJN-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.42
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene?
The IUPAC name of 3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene (CID 15696317) is 3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene.
What is the SMILES notation for 3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene?
The canonical SMILES for 3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene is CC(C)=C(C(=C(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene?
The InChIKey is MJAADJGXCRPWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30/c1-11(2)13(15(5,6)7)14(12(3)4)16(8,9)10/h1-10H3.
What are the key properties of 3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene?
3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene has a molecular weight of 222.42 g/mol, XLogP of 5.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-2,5-dimethylhexa-2,4-diene is sourced from PubChem (CID 15696317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).