1-but-3-en-2-ylcyclobutene

C8H12 — CID 15587834

IUPAC1-but-3-en-2-ylcyclobutene
SMILESC=CC(C)C1=CCC1
InChIInChI=1S/C8H12/c1-3-7(2)8-5-4-6-8/h3,5,7H,1,4,6H2,2H3
InChIKeyBSSMUZRGEYHULW-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.53
Rot. Bonds2

About 1-but-3-en-2-ylcyclobutene

1-but-3-en-2-ylcyclobutene (PubChem CID 15587834) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 1-but-3-en-2-ylcyclobutene.

Molecular Properties

Compound Name1-but-3-en-2-ylcyclobutene
PubChem CID15587834
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name1-but-3-en-2-ylcyclobutene
SMILESC=CC(C)C1=CCC1
InChIInChI=1S/C8H12/c1-3-7(2)8-5-4-6-8/h3,5,7H,1,4,6H2,2H3
InChIKeyBSSMUZRGEYHULW-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-ylcyclobutene?
The IUPAC name of 1-but-3-en-2-ylcyclobutene (CID 15587834) is 1-but-3-en-2-ylcyclobutene.
What is the SMILES notation for 1-but-3-en-2-ylcyclobutene?
The canonical SMILES for 1-but-3-en-2-ylcyclobutene is C=CC(C)C1=CCC1.
What is the InChIKey of 1-but-3-en-2-ylcyclobutene?
The InChIKey is BSSMUZRGEYHULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-3-7(2)8-5-4-6-8/h3,5,7H,1,4,6H2,2H3.
What are the key properties of 1-but-3-en-2-ylcyclobutene?
1-but-3-en-2-ylcyclobutene has a molecular weight of 108.18 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-ylcyclobutene is sourced from PubChem (CID 15587834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).