1-ethyl-1-ethynylcyclobutane

C8H12 — CID 157356129

IUPAC1-ethyl-1-ethynylcyclobutane
SMILESC#CC1(CC)CCC1
InChIInChI=1S/C8H12/c1-3-8(4-2)6-5-7-8/h1H,4-7H2,2H3
InChIKeyVLKVEBOYJPLSOH-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.20
Rot. Bonds1

About 1-ethyl-1-ethynylcyclobutane

1-ethyl-1-ethynylcyclobutane (PubChem CID 157356129) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 1-ethyl-1-ethynylcyclobutane.

Molecular Properties

Compound Name1-ethyl-1-ethynylcyclobutane
PubChem CID157356129
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name1-ethyl-1-ethynylcyclobutane
SMILESC#CC1(CC)CCC1
InChIInChI=1S/C8H12/c1-3-8(4-2)6-5-7-8/h1H,4-7H2,2H3
InChIKeyVLKVEBOYJPLSOH-UHFFFAOYSA-N
XLogP2.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.20
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 1-ethyl-1-ethynylcyclobutane?
The IUPAC name of 1-ethyl-1-ethynylcyclobutane (CID 157356129) is 1-ethyl-1-ethynylcyclobutane.
What is the SMILES notation for 1-ethyl-1-ethynylcyclobutane?
The canonical SMILES for 1-ethyl-1-ethynylcyclobutane is C#CC1(CC)CCC1.
What is the InChIKey of 1-ethyl-1-ethynylcyclobutane?
The InChIKey is VLKVEBOYJPLSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-3-8(4-2)6-5-7-8/h1H,4-7H2,2H3.
What are the key properties of 1-ethyl-1-ethynylcyclobutane?
1-ethyl-1-ethynylcyclobutane has a molecular weight of 108.18 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-ethynylcyclobutane is sourced from PubChem (CID 157356129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).