5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one

C10H14O2 — CID 172771351

IUPAC5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESCCOCC1CC2C=CC1C2=O
InChIInChI=1S/C10H14O2/c1-2-12-6-8-5-7-3-4-9(8)10(7)11/h3-4,7-9H,2,5-6H2,1H3
InChIKeyMZMDXZZSDGEKOB-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.41
Rot. Bonds3

About 5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one

5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one (PubChem CID 172771351) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one.

Molecular Properties

Compound Name5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
PubChem CID172771351
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one
SMILESCCOCC1CC2C=CC1C2=O
InChIInChI=1S/C10H14O2/c1-2-12-6-8-5-7-3-4-9(8)10(7)11/h3-4,7-9H,2,5-6H2,1H3
InChIKeyMZMDXZZSDGEKOB-UHFFFAOYSA-N
XLogP1.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.41
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 5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The IUPAC name of 5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one (CID 172771351) is 5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one.
What is the SMILES notation for 5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The canonical SMILES for 5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one is CCOCC1CC2C=CC1C2=O.
What is the InChIKey of 5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
The InChIKey is MZMDXZZSDGEKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-12-6-8-5-7-3-4-9(8)10(7)11/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of 5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one?
5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one has a molecular weight of 166.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)bicyclo[2.2.1]hept-2-en-7-one is sourced from PubChem (CID 172771351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).