4-tert-butyl-5,5-dimethylhexa-1,3-diene

C12H22 — CID 86177250

IUPAC4-tert-butyl-5,5-dimethylhexa-1,3-diene
SMILESC=CC=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H22/c1-8-9-10(11(2,3)4)12(5,6)7/h8-9H,1H2,2-7H3
InChIKeyXTIHZCFWIDIKHZ-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.19
Rot. Bonds1

About 4-tert-butyl-5,5-dimethylhexa-1,3-diene

4-tert-butyl-5,5-dimethylhexa-1,3-diene (PubChem CID 86177250) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 4-tert-butyl-5,5-dimethylhexa-1,3-diene.

Molecular Properties

Compound Name4-tert-butyl-5,5-dimethylhexa-1,3-diene
PubChem CID86177250
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name4-tert-butyl-5,5-dimethylhexa-1,3-diene
SMILESC=CC=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H22/c1-8-9-10(11(2,3)4)12(5,6)7/h8-9H,1H2,2-7H3
InChIKeyXTIHZCFWIDIKHZ-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5,5-dimethylhexa-1,3-diene?
The IUPAC name of 4-tert-butyl-5,5-dimethylhexa-1,3-diene (CID 86177250) is 4-tert-butyl-5,5-dimethylhexa-1,3-diene.
What is the SMILES notation for 4-tert-butyl-5,5-dimethylhexa-1,3-diene?
The canonical SMILES for 4-tert-butyl-5,5-dimethylhexa-1,3-diene is C=CC=C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5,5-dimethylhexa-1,3-diene?
The InChIKey is XTIHZCFWIDIKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-8-9-10(11(2,3)4)12(5,6)7/h8-9H,1H2,2-7H3.
What are the key properties of 4-tert-butyl-5,5-dimethylhexa-1,3-diene?
4-tert-butyl-5,5-dimethylhexa-1,3-diene has a molecular weight of 166.31 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5,5-dimethylhexa-1,3-diene is sourced from PubChem (CID 86177250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).