3,4-diethyl-2,5-dimethylhexa-2,4-diene

C12H22 — CID 15696318

IUPAC3,4-diethyl-2,5-dimethylhexa-2,4-diene
SMILESCCC(=C(C)C)C(CC)=C(C)C
InChIInChI=1S/C12H22/c1-7-11(9(3)4)12(8-2)10(5)6/h7-8H2,1-6H3
InChIKeyRYLXNHOXCYOBGO-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.48
Rot. Bonds3

About 3,4-diethyl-2,5-dimethylhexa-2,4-diene

3,4-diethyl-2,5-dimethylhexa-2,4-diene (PubChem CID 15696318) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 3,4-diethyl-2,5-dimethylhexa-2,4-diene.

Molecular Properties

Compound Name3,4-diethyl-2,5-dimethylhexa-2,4-diene
PubChem CID15696318
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name3,4-diethyl-2,5-dimethylhexa-2,4-diene
SMILESCCC(=C(C)C)C(CC)=C(C)C
InChIInChI=1S/C12H22/c1-7-11(9(3)4)12(8-2)10(5)6/h7-8H2,1-6H3
InChIKeyRYLXNHOXCYOBGO-UHFFFAOYSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,4-diethyl-2,5-dimethylhexa-2,4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-2,5-dimethylhexa-2,4-diene?
The IUPAC name of 3,4-diethyl-2,5-dimethylhexa-2,4-diene (CID 15696318) is 3,4-diethyl-2,5-dimethylhexa-2,4-diene.
What is the SMILES notation for 3,4-diethyl-2,5-dimethylhexa-2,4-diene?
The canonical SMILES for 3,4-diethyl-2,5-dimethylhexa-2,4-diene is CCC(=C(C)C)C(CC)=C(C)C.
What is the InChIKey of 3,4-diethyl-2,5-dimethylhexa-2,4-diene?
The InChIKey is RYLXNHOXCYOBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-7-11(9(3)4)12(8-2)10(5)6/h7-8H2,1-6H3.
What are the key properties of 3,4-diethyl-2,5-dimethylhexa-2,4-diene?
3,4-diethyl-2,5-dimethylhexa-2,4-diene has a molecular weight of 166.31 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-2,5-dimethylhexa-2,4-diene is sourced from PubChem (CID 15696318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).