1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane

C10H14 — CID 123169820

IUPAC1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane
SMILESC#CC1C2CC12C(C)CC
InChIInChI=1S/C10H14/c1-4-7(3)10-6-9(10)8(10)5-2/h2,7-9H,4,6H2,1,3H3
InChIKeyZLSFJNSEPOBGIK-UHFFFAOYSA-N
MW134.22 g/mol
LogP2.30
Rot. Bonds2

About 1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane

1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane (PubChem CID 123169820) has the molecular formula C10H14 and a molecular weight of 134.22 g/mol. Its IUPAC name is 1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane.

Molecular Properties

Compound Name1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane
PubChem CID123169820
Molecular FormulaC10H14
Molecular Weight134.22 g/mol
Exact Mass134.11
IUPAC Name1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane
SMILESC#CC1C2CC12C(C)CC
InChIInChI=1S/C10H14/c1-4-7(3)10-6-9(10)8(10)5-2/h2,7-9H,4,6H2,1,3H3
InChIKeyZLSFJNSEPOBGIK-UHFFFAOYSA-N
XLogP2.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane?
The IUPAC name of 1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane (CID 123169820) is 1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane.
What is the SMILES notation for 1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane?
The canonical SMILES for 1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane is C#CC1C2CC12C(C)CC.
What is the InChIKey of 1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane?
The InChIKey is ZLSFJNSEPOBGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14/c1-4-7(3)10-6-9(10)8(10)5-2/h2,7-9H,4,6H2,1,3H3.
What are the key properties of 1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane?
1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane has a molecular weight of 134.22 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-ethynylbicyclo[1.1.0]butane is sourced from PubChem (CID 123169820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).