2-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene

C8H12 — CID 91405786

IUPAC2-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene
SMILESCC1=C2C1C2C(C)C
InChIInChI=1S/C8H12/c1-4(2)6-7-5(3)8(6)7/h4,6-7H,1-3H3
InChIKeySNJGODYCOPRSDY-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.22
Rot. Bonds1

About 2-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene

2-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene (PubChem CID 91405786) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 2-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene.

Molecular Properties

Compound Name2-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene
PubChem CID91405786
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name2-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene
SMILESCC1=C2C1C2C(C)C
InChIInChI=1S/C8H12/c1-4(2)6-7-5(3)8(6)7/h4,6-7H,1-3H3
InChIKeySNJGODYCOPRSDY-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene?
The IUPAC name of 2-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene (CID 91405786) is 2-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene.
What is the SMILES notation for 2-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene?
The canonical SMILES for 2-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene is CC1=C2C1C2C(C)C.
What is the InChIKey of 2-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene?
The InChIKey is SNJGODYCOPRSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-4(2)6-7-5(3)8(6)7/h4,6-7H,1-3H3.
What are the key properties of 2-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene?
2-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene has a molecular weight of 108.18 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-ylbicyclo[1.1.0]but-1-ene is sourced from PubChem (CID 91405786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).