1,4-diethynylcyclohexa-1,4-diene

C10H8 — CID 45079123

IUPAC1,4-diethynylcyclohexa-1,4-diene
SMILESC#CC1=CCC(C#C)=CC1
InChIInChI=1S/C10H8/c1-3-9-5-7-10(4-2)8-6-9/h1-2,5,8H,6-7H2
InChIKeyXYXHYEFIMIFXEQ-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.90
Rot. Bonds

About 1,4-diethynylcyclohexa-1,4-diene

1,4-diethynylcyclohexa-1,4-diene (PubChem CID 45079123) has the molecular formula C10H8 and a molecular weight of 128.17 g/mol. Its IUPAC name is 1,4-diethynylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,4-diethynylcyclohexa-1,4-diene
PubChem CID45079123
Molecular FormulaC10H8
Molecular Weight128.17 g/mol
Exact Mass128.06
IUPAC Name1,4-diethynylcyclohexa-1,4-diene
SMILESC#CC1=CCC(C#C)=CC1
InChIInChI=1S/C10H8/c1-3-9-5-7-10(4-2)8-6-9/h1-2,5,8H,6-7H2
InChIKeyXYXHYEFIMIFXEQ-UHFFFAOYSA-N
XLogP1.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,4-diethynylcyclohexa-1,4-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 1,4-diethynylcyclohexa-1,4-diene?
The IUPAC name of 1,4-diethynylcyclohexa-1,4-diene (CID 45079123) is 1,4-diethynylcyclohexa-1,4-diene.
What is the SMILES notation for 1,4-diethynylcyclohexa-1,4-diene?
The canonical SMILES for 1,4-diethynylcyclohexa-1,4-diene is C#CC1=CCC(C#C)=CC1.
What is the InChIKey of 1,4-diethynylcyclohexa-1,4-diene?
The InChIKey is XYXHYEFIMIFXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8/c1-3-9-5-7-10(4-2)8-6-9/h1-2,5,8H,6-7H2.
What are the key properties of 1,4-diethynylcyclohexa-1,4-diene?
1,4-diethynylcyclohexa-1,4-diene has a molecular weight of 128.17 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethynylcyclohexa-1,4-diene is sourced from PubChem (CID 45079123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).