bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate

C12H20O3 — CID 66605117

IUPACbicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate
SMILESC1=CC2CCC1C2.COCCOC(C)=O
InChIInChI=1S/C7H10.C5H10O3/c1-2-7-4-3-6(1)5-7;1-5(6)8-4-3-7-2/h1-2,6-7H,3-5H2;3-4H2,1-2H3
InChIKeyILMRQCFEPKBMMB-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.17
Rot. Bonds3

About bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate

bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate (PubChem CID 66605117) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate
PubChem CID66605117
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namebicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate
SMILESC1=CC2CCC1C2.COCCOC(C)=O
InChIInChI=1S/C7H10.C5H10O3/c1-2-7-4-3-6(1)5-7;1-5(6)8-4-3-7-2/h1-2,6-7H,3-5H2;3-4H2,1-2H3
InChIKeyILMRQCFEPKBMMB-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate (CID 66605117) is bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate is C1=CC2CCC1C2.COCCOC(C)=O.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate?
The InChIKey is ILMRQCFEPKBMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10.C5H10O3/c1-2-7-4-3-6(1)5-7;1-5(6)8-4-3-7-2/h1-2,6-7H,3-5H2;3-4H2,1-2H3.
What are the key properties of bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate?
bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate has a molecular weight of 212.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;2-methoxyethyl acetate is sourced from PubChem (CID 66605117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).