Bis(methylene)cyclohexyne

C8H8 — CID 129849627

IUPAC3,4-dimethylidenecyclohexyne
SMILESC=C1CCC#CC1=C
InChIInChI=1S/C8H8/c1-7-5-3-4-6-8(7)2/h1-3,5H2
InChIKeyWFPBQPLOFYMGIK-UHFFFAOYSA-N
MW104.15 g/mol
LogP1.80
Rot. Bonds

About Bis(methylene)cyclohexyne

Bis(methylene)cyclohexyne (PubChem CID 129849627) has the molecular formula C8H8 and a molecular weight of 104.15 g/mol. Its IUPAC name is 3,4-dimethylidenecyclohexyne.

Molecular Properties

Compound NameBis(methylene)cyclohexyne
PubChem CID129849627
Molecular FormulaC8H8
Molecular Weight104.15 g/mol
Exact Mass104.06
IUPAC Name3,4-dimethylidenecyclohexyne
SMILESC=C1CCC#CC1=C
InChIInChI=1S/C8H8/c1-7-5-3-4-6-8(7)2/h1-3,5H2
InChIKeyWFPBQPLOFYMGIK-UHFFFAOYSA-N
XLogP1.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity195

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 51.80
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 Bis(methylene)cyclohexyne?
The IUPAC name of Bis(methylene)cyclohexyne (CID 129849627) is 3,4-dimethylidenecyclohexyne.
What is the SMILES notation for Bis(methylene)cyclohexyne?
The canonical SMILES for Bis(methylene)cyclohexyne is C=C1CCC#CC1=C.
What is the InChIKey of Bis(methylene)cyclohexyne?
The InChIKey is WFPBQPLOFYMGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8/c1-7-5-3-4-6-8(7)2/h1-3,5H2.
What are the key properties of Bis(methylene)cyclohexyne?
Bis(methylene)cyclohexyne has a molecular weight of 104.15 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Bis(methylene)cyclohexyne is sourced from PubChem (CID 129849627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).