3,4-dimethylhexa-1,5-diyne

C8H10 — CID 12687479

IUPAC3,4-dimethylhexa-1,5-diyne
SMILESC#CC(C)C(C)C#C
InChIInChI=1S/C8H10/c1-5-7(3)8(4)6-2/h1-2,7-8H,3-4H3
InChIKeyOCZFEHQJSQDCTK-UHFFFAOYSA-N
MW106.17 g/mol
LogP1.52
Rot. Bonds1

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

3,4-dimethylhexa-1,5-diyne (PubChem CID 12687479) has the molecular formula C8H10 and a molecular weight of 106.17 g/mol. Its IUPAC name is 3,4-dimethylhexa-1,5-diyne.

Molecular Properties

Compound Name3,4-dimethylhexa-1,5-diyne
PubChem CID12687479
Molecular FormulaC8H10
Molecular Weight106.17 g/mol
Exact Mass106.08
IUPAC Name3,4-dimethylhexa-1,5-diyne
SMILESC#CC(C)C(C)C#C
InChIInChI=1S/C8H10/c1-5-7(3)8(4)6-2/h1-2,7-8H,3-4H3
InChIKeyOCZFEHQJSQDCTK-UHFFFAOYSA-N
XLogP1.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.17
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylhexa-1,5-diyne?
The IUPAC name of 3,4-dimethylhexa-1,5-diyne (CID 12687479) is 3,4-dimethylhexa-1,5-diyne.
What is the SMILES notation for 3,4-dimethylhexa-1,5-diyne?
The canonical SMILES for 3,4-dimethylhexa-1,5-diyne is C#CC(C)C(C)C#C.
What is the InChIKey of 3,4-dimethylhexa-1,5-diyne?
The InChIKey is OCZFEHQJSQDCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10/c1-5-7(3)8(4)6-2/h1-2,7-8H,3-4H3.
What are the key properties of 3,4-dimethylhexa-1,5-diyne?
3,4-dimethylhexa-1,5-diyne has a molecular weight of 106.17 g/mol, XLogP of 1.52, 1 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-diyne is sourced from PubChem (CID 12687479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).