2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate

C10H12O2 — CID 555347

IUPAC2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate
SMILESCC(=O)OCC1=CC2C=CC1C2
InChIInChI=1S/C10H12O2/c1-7(11)12-6-10-5-8-2-3-9(10)4-8/h2-3,5,8-9H,4,6H2,1H3
InChIKeyMSIZNTJZEWHFMJ-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.68
Rot. Bonds2

About 2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate

2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate (PubChem CID 555347) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate
PubChem CID555347
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate
SMILESCC(=O)OCC1=CC2C=CC1C2
InChIInChI=1S/C10H12O2/c1-7(11)12-6-10-5-8-2-3-9(10)4-8/h2-3,5,8-9H,4,6H2,1H3
InChIKeyMSIZNTJZEWHFMJ-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.68
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 2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate?
The IUPAC name of 2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate (CID 555347) is 2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate.
What is the SMILES notation for 2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate?
The canonical SMILES for 2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate is CC(=O)OCC1=CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate?
The InChIKey is MSIZNTJZEWHFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-7(11)12-6-10-5-8-2-3-9(10)4-8/h2-3,5,8-9H,4,6H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate?
2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate has a molecular weight of 164.20 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hepta-2,5-dienylmethyl acetate is sourced from PubChem (CID 555347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).