4-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene

C22H28 — CID 158066102

IUPAC4-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene
SMILESCC1=CC2C3C=CC(C3)C2C1.CC1=CC2CC1C1CC=CC21
InChIInChI=1S/2C11H14/c1-7-4-10-8-2-3-9(6-8)11(10)5-7;1-7-5-8-6-11(7)10-4-2-3-9(8)10/h2-4,8-11H,5-6H2,1H3;2-3,5,8-11H,4,6H2,1H3
InChIKeyFLFYZNINYPTWGE-UHFFFAOYSA-N
MW292.47 g/mol
LogP5.55
Rot. Bonds

About 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene

4-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 158066102) has the molecular formula C22H28 and a molecular weight of 292.47 g/mol. Its IUPAC name is 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Name4-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID158066102
Molecular FormulaC22H28
Molecular Weight292.47 g/mol
Exact Mass292.22
IUPAC Name4-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene
SMILESCC1=CC2C3C=CC(C3)C2C1.CC1=CC2CC1C1CC=CC21
InChIInChI=1S/2C11H14/c1-7-4-10-8-2-3-9(6-8)11(10)5-7;1-7-5-8-6-11(7)10-4-2-3-9(8)10/h2-4,8-11H,5-6H2,1H3;2-3,5,8-11H,4,6H2,1H3
InChIKeyFLFYZNINYPTWGE-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 55.55
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-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene (CID 158066102) is 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene is CC1=CC2C3C=CC(C3)C2C1.CC1=CC2CC1C1CC=CC21.
What is the InChIKey of 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is FLFYZNINYPTWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14/c1-7-4-10-8-2-3-9(6-8)11(10)5-7;1-7-5-8-6-11(7)10-4-2-3-9(8)10/h2-4,8-11H,5-6H2,1H3;2-3,5,8-11H,4,6H2,1H3.
What are the key properties of 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene?
4-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 292.47 g/mol, XLogP of 5.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyltricyclo[5.2.1.02,6]deca-3,8-diene;8-methyltricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 158066102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).