1-ethynyl-3-methylidenecyclobutane

C7H8 — CID 86124515

IUPAC1-ethynyl-3-methylidenecyclobutane
SMILESC#CC1CC(=C)C1
InChIInChI=1S/C7H8/c1-3-7-4-6(2)5-7/h1,7H,2,4-5H2
InChIKeyYSSXCGIPISFBQV-UHFFFAOYSA-N
MW92.14 g/mol
LogP1.59
Rot. Bonds

About 1-ethynyl-3-methylidenecyclobutane

1-ethynyl-3-methylidenecyclobutane (PubChem CID 86124515) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is 1-ethynyl-3-methylidenecyclobutane.

Molecular Properties

Compound Name1-ethynyl-3-methylidenecyclobutane
PubChem CID86124515
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Name1-ethynyl-3-methylidenecyclobutane
SMILESC#CC1CC(=C)C1
InChIInChI=1S/C7H8/c1-3-7-4-6(2)5-7/h1,7H,2,4-5H2
InChIKeyYSSXCGIPISFBQV-UHFFFAOYSA-N
XLogP1.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.14
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-methylidenecyclobutane?
The IUPAC name of 1-ethynyl-3-methylidenecyclobutane (CID 86124515) is 1-ethynyl-3-methylidenecyclobutane.
What is the SMILES notation for 1-ethynyl-3-methylidenecyclobutane?
The canonical SMILES for 1-ethynyl-3-methylidenecyclobutane is C#CC1CC(=C)C1.
What is the InChIKey of 1-ethynyl-3-methylidenecyclobutane?
The InChIKey is YSSXCGIPISFBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-3-7-4-6(2)5-7/h1,7H,2,4-5H2.
What are the key properties of 1-ethynyl-3-methylidenecyclobutane?
1-ethynyl-3-methylidenecyclobutane has a molecular weight of 92.14 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-methylidenecyclobutane is sourced from PubChem (CID 86124515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).