4,4-dimethylhexa-1,2-dien-5-yne

C8H10 — CID 123395818

IUPAC4,4-dimethylhexa-1,2-dien-5-yne
SMILESC#CC(C)(C)C=C=C
InChIInChI=1S/C8H10/c1-5-7-8(3,4)6-2/h2,7H,1H2,3-4H3
InChIKeyQTMIURAYWJDUCU-UHFFFAOYSA-N
MW106.17 g/mol
LogP1.99
Rot. Bonds1

About 4,4-dimethylhexa-1,2-dien-5-yne

4,4-dimethylhexa-1,2-dien-5-yne (PubChem CID 123395818) has the molecular formula C8H10 and a molecular weight of 106.17 g/mol. Its IUPAC name is 4,4-dimethylhexa-1,2-dien-5-yne.

Molecular Properties

Compound Name4,4-dimethylhexa-1,2-dien-5-yne
PubChem CID123395818
Molecular FormulaC8H10
Molecular Weight106.17 g/mol
Exact Mass106.08
IUPAC Name4,4-dimethylhexa-1,2-dien-5-yne
SMILESC#CC(C)(C)C=C=C
InChIInChI=1S/C8H10/c1-5-7-8(3,4)6-2/h2,7H,1H2,3-4H3
InChIKeyQTMIURAYWJDUCU-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
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 4,4-dimethylhexa-1,2-dien-5-yne?
The IUPAC name of 4,4-dimethylhexa-1,2-dien-5-yne (CID 123395818) is 4,4-dimethylhexa-1,2-dien-5-yne.
What is the SMILES notation for 4,4-dimethylhexa-1,2-dien-5-yne?
The canonical SMILES for 4,4-dimethylhexa-1,2-dien-5-yne is C#CC(C)(C)C=C=C.
What is the InChIKey of 4,4-dimethylhexa-1,2-dien-5-yne?
The InChIKey is QTMIURAYWJDUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10/c1-5-7-8(3,4)6-2/h2,7H,1H2,3-4H3.
What are the key properties of 4,4-dimethylhexa-1,2-dien-5-yne?
4,4-dimethylhexa-1,2-dien-5-yne has a molecular weight of 106.17 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhexa-1,2-dien-5-yne is sourced from PubChem (CID 123395818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).