1,3-diethynylcyclobuta-1,3-diene

C8H4 — CID 90925138

IUPAC1,3-diethynylcyclobuta-1,3-diene
SMILESC#CC1=CC(C#C)=C1
InChIInChI=1S/C8H4/c1-3-7-5-8(4-2)6-7/h1-2,5-6H
InChIKeyIRAQOGPKMAXTQY-UHFFFAOYSA-N
MW100.12 g/mol
LogP1.12
Rot. Bonds

About 1,3-diethynylcyclobuta-1,3-diene

1,3-diethynylcyclobuta-1,3-diene (PubChem CID 90925138) has the molecular formula C8H4 and a molecular weight of 100.12 g/mol. Its IUPAC name is 1,3-diethynylcyclobuta-1,3-diene.

Molecular Properties

Compound Name1,3-diethynylcyclobuta-1,3-diene
PubChem CID90925138
Molecular FormulaC8H4
Molecular Weight100.12 g/mol
Exact Mass100.03
IUPAC Name1,3-diethynylcyclobuta-1,3-diene
SMILESC#CC1=CC(C#C)=C1
InChIInChI=1S/C8H4/c1-3-7-5-8(4-2)6-7/h1-2,5-6H
InChIKeyIRAQOGPKMAXTQY-UHFFFAOYSA-N
XLogP1.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Ethynylcyclopentadiene
CID 15347748
1,2,3,4-Tetraethynylcyclobuta-1,3-diene
CID 15827042
(3Z)-2-fluoro-5-methylidenehepta-1,3-dien-6-yne
CID 143509194
(3E)-2,3-difluoro-5-methylidenehepta-1,3-dien-6-yne
CID 145594376
(3E)-3-fluoro-5-methylidenehepta-1,3-dien-6-yne
CID 177135494
3-Ethylidene-2-methyl-1-hexen-4-yne
CID 534155
6-Ethynylfulvene
CID 85776496
7-Methylidenecyclohepta-1,3-dien-5-yne
CID 91074023
(1E,3Z,5E,7Z)-1,6-diethynylcycloocta-1,3,5,7-tetraene
CID 101671031
Ethynylcyclobutadiene
CID 102253243
p-Ethynyl phenyl lithium
CID 129736740
Ethynylphenylzinc chloride
CID 129814011

Frequently Asked Questions

What is the IUPAC name of 1,3-diethynylcyclobuta-1,3-diene?
The IUPAC name of 1,3-diethynylcyclobuta-1,3-diene (CID 90925138) is 1,3-diethynylcyclobuta-1,3-diene.
What is the SMILES notation for 1,3-diethynylcyclobuta-1,3-diene?
The canonical SMILES for 1,3-diethynylcyclobuta-1,3-diene is C#CC1=CC(C#C)=C1.
What is the InChIKey of 1,3-diethynylcyclobuta-1,3-diene?
The InChIKey is IRAQOGPKMAXTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4/c1-3-7-5-8(4-2)6-7/h1-2,5-6H.
What are the key properties of 1,3-diethynylcyclobuta-1,3-diene?
1,3-diethynylcyclobuta-1,3-diene has a molecular weight of 100.12 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethynylcyclobuta-1,3-diene is sourced from PubChem (CID 90925138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).