2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene

C9H14 — CID 91426421

IUPAC2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene
SMILESCC1C2=C(C(C)(C)C)C21
InChIInChI=1S/C9H14/c1-5-6-7(5)8(6)9(2,3)4/h5-6H,1-4H3
InChIKeyIIJLRPSYCIONAX-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.61
Rot. Bonds

About 2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene

2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene (PubChem CID 91426421) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene.

Molecular Properties

Compound Name2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene
PubChem CID91426421
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene
SMILESCC1C2=C(C(C)(C)C)C21
InChIInChI=1S/C9H14/c1-5-6-7(5)8(6)9(2,3)4/h5-6H,1-4H3
InChIKeyIIJLRPSYCIONAX-UHFFFAOYSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.61
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 2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene?
The IUPAC name of 2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene (CID 91426421) is 2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene.
What is the SMILES notation for 2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene?
The canonical SMILES for 2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene is CC1C2=C(C(C)(C)C)C21.
What is the InChIKey of 2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene?
The InChIKey is IIJLRPSYCIONAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-5-6-7(5)8(6)9(2,3)4/h5-6H,1-4H3.
What are the key properties of 2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene?
2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene has a molecular weight of 122.21 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methylbicyclo[1.1.0]but-1-ene is sourced from PubChem (CID 91426421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).