3,4-dimethylhexa-1,5-diene

C8H14 — CID 521244

IUPAC3,4-dimethylhexa-1,5-diene
SMILESC=CC(C)C(C)C=C
InChIInChI=1S/C8H14/c1-5-7(3)8(4)6-2/h5-8H,1-2H2,3-4H3
InChIKeyBKVALJGAKNDDJJ-UHFFFAOYSA-N
MW110.20 g/mol
LogP2.63
Rot. Bonds3

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

3,4-dimethylhexa-1,5-diene (PubChem CID 521244) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is 3,4-dimethylhexa-1,5-diene.

Molecular Properties

Compound Name3,4-dimethylhexa-1,5-diene
PubChem CID521244
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name3,4-dimethylhexa-1,5-diene
SMILESC=CC(C)C(C)C=C
InChIInChI=1S/C8H14/c1-5-7(3)8(4)6-2/h5-8H,1-2H2,3-4H3
InChIKeyBKVALJGAKNDDJJ-UHFFFAOYSA-N
XLogP2.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 52.63
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-dimethylhexa-1,5-diene?
The IUPAC name of 3,4-dimethylhexa-1,5-diene (CID 521244) is 3,4-dimethylhexa-1,5-diene.
What is the SMILES notation for 3,4-dimethylhexa-1,5-diene?
The canonical SMILES for 3,4-dimethylhexa-1,5-diene is C=CC(C)C(C)C=C.
What is the InChIKey of 3,4-dimethylhexa-1,5-diene?
The InChIKey is BKVALJGAKNDDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-5-7(3)8(4)6-2/h5-8H,1-2H2,3-4H3.
What are the key properties of 3,4-dimethylhexa-1,5-diene?
3,4-dimethylhexa-1,5-diene has a molecular weight of 110.20 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylhexa-1,5-diene is sourced from PubChem (CID 521244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).