2,5-dimethylhexa-1,5-diene

C8H14 — CID 12322

IUPAC2,5-dimethylhexa-1,5-diene
SMILESC=C(C)CCC(=C)C
InChIInChI=1S/C8H14/c1-7(2)5-6-8(3)4/h1,3,5-6H2,2,4H3
InChIKeyDSAYAFZWRDYBQY-UHFFFAOYSA-N
MW110.20 g/mol
LogP2.92
Rot. Bonds3

About 2,5-dimethylhexa-1,5-diene

2,5-dimethylhexa-1,5-diene (PubChem CID 12322) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is 2,5-dimethylhexa-1,5-diene.

Molecular Properties

Compound Name2,5-dimethylhexa-1,5-diene
PubChem CID12322
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name2,5-dimethylhexa-1,5-diene
SMILESC=C(C)CCC(=C)C
InChIInChI=1S/C8H14/c1-7(2)5-6-8(3)4/h1,3,5-6H2,2,4H3
InChIKeyDSAYAFZWRDYBQY-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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 2,5-dimethylhexa-1,5-diene?
The IUPAC name of 2,5-dimethylhexa-1,5-diene (CID 12322) is 2,5-dimethylhexa-1,5-diene.
What is the SMILES notation for 2,5-dimethylhexa-1,5-diene?
The canonical SMILES for 2,5-dimethylhexa-1,5-diene is C=C(C)CCC(=C)C.
What is the InChIKey of 2,5-dimethylhexa-1,5-diene?
The InChIKey is DSAYAFZWRDYBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h1,3,5-6H2,2,4H3.
What are the key properties of 2,5-dimethylhexa-1,5-diene?
2,5-dimethylhexa-1,5-diene has a molecular weight of 110.20 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexa-1,5-diene is sourced from PubChem (CID 12322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).