4-methylbicyclo[1.1.1]pent-1-ene

C6H8 — CID 91264227

IUPAC4-methylbicyclo[1.1.1]pent-1-ene
SMILESCC1C2=CC1C2
InChIInChI=1S/C6H8/c1-4-5-2-6(4)3-5/h2,4-5H,3H2,1H3
InChIKeyPDVAFUXZMFCWDX-UHFFFAOYSA-N
MW80.13 g/mol
LogP1.58
Rot. Bonds

About 4-methylbicyclo[1.1.1]pent-1-ene

4-methylbicyclo[1.1.1]pent-1-ene (PubChem CID 91264227) has the molecular formula C6H8 and a molecular weight of 80.13 g/mol. Its IUPAC name is 4-methylbicyclo[1.1.1]pent-1-ene.

Molecular Properties

Compound Name4-methylbicyclo[1.1.1]pent-1-ene
PubChem CID91264227
Molecular FormulaC6H8
Molecular Weight80.13 g/mol
Exact Mass80.06
IUPAC Name4-methylbicyclo[1.1.1]pent-1-ene
SMILESCC1C2=CC1C2
InChIInChI=1S/C6H8/c1-4-5-2-6(4)3-5/h2,4-5H,3H2,1H3
InChIKeyPDVAFUXZMFCWDX-UHFFFAOYSA-N
XLogP1.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.13
LogP ≤ 51.58
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 4-methylbicyclo[1.1.1]pent-1-ene?
The IUPAC name of 4-methylbicyclo[1.1.1]pent-1-ene (CID 91264227) is 4-methylbicyclo[1.1.1]pent-1-ene.
What is the SMILES notation for 4-methylbicyclo[1.1.1]pent-1-ene?
The canonical SMILES for 4-methylbicyclo[1.1.1]pent-1-ene is CC1C2=CC1C2.
What is the InChIKey of 4-methylbicyclo[1.1.1]pent-1-ene?
The InChIKey is PDVAFUXZMFCWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8/c1-4-5-2-6(4)3-5/h2,4-5H,3H2,1H3.
What are the key properties of 4-methylbicyclo[1.1.1]pent-1-ene?
4-methylbicyclo[1.1.1]pent-1-ene has a molecular weight of 80.13 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbicyclo[1.1.1]pent-1-ene is sourced from PubChem (CID 91264227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).