5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene

C12H18 — CID 123797135

IUPAC5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene
SMILESC=CCCC1C2C=CC(C2)C1C
InChIInChI=1S/C12H18/c1-3-4-5-12-9(2)10-6-7-11(12)8-10/h3,6-7,9-12H,1,4-5,8H2,2H3
InChIKeyMSGQKPBZTGGNBX-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.41
Rot. Bonds3

About 5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene

5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene (PubChem CID 123797135) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene
PubChem CID123797135
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene
SMILESC=CCCC1C2C=CC(C2)C1C
InChIInChI=1S/C12H18/c1-3-4-5-12-9(2)10-6-7-11(12)8-10/h3,6-7,9-12H,1,4-5,8H2,2H3
InChIKeyMSGQKPBZTGGNBX-UHFFFAOYSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.41
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 5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene (CID 123797135) is 5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene is C=CCCC1C2C=CC(C2)C1C.
What is the InChIKey of 5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene?
The InChIKey is MSGQKPBZTGGNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-3-4-5-12-9(2)10-6-7-11(12)8-10/h3,6-7,9-12H,1,4-5,8H2,2H3.
What are the key properties of 5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene?
5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene has a molecular weight of 162.28 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-6-methylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 123797135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).