1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone

C10H12O2 — CID 55269904

IUPAC1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone
SMILESCOCC(=O)C1C2C=CC1C=C2
InChIInChI=1S/C10H12O2/c1-12-6-9(11)10-7-2-3-8(10)5-4-7/h2-5,7-8,10H,6H2,1H3
InChIKeyGTWJDPIHEUBKMN-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.19
Rot. Bonds3

About 1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone

1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone (PubChem CID 55269904) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone
PubChem CID55269904
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone
SMILESCOCC(=O)C1C2C=CC1C=C2
InChIInChI=1S/C10H12O2/c1-12-6-9(11)10-7-2-3-8(10)5-4-7/h2-5,7-8,10H,6H2,1H3
InChIKeyGTWJDPIHEUBKMN-UHFFFAOYSA-N
XLogP1.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone?
The IUPAC name of 1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone (CID 55269904) is 1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone.
What is the SMILES notation for 1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone?
The canonical SMILES for 1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone is COCC(=O)C1C2C=CC1C=C2.
What is the InChIKey of 1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone?
The InChIKey is GTWJDPIHEUBKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-12-6-9(11)10-7-2-3-8(10)5-4-7/h2-5,7-8,10H,6H2,1H3.
What are the key properties of 1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone?
1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone has a molecular weight of 164.20 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[2.2.1]hepta-2,5-dienyl)-2-methoxyethanone is sourced from PubChem (CID 55269904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).