ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate

C10H14O3 — CID 69022087

IUPACethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
SMILESCCOC(=O)CC1CC2C=CC1O2
InChIInChI=1S/C10H14O3/c1-2-12-10(11)6-7-5-8-3-4-9(7)13-8/h3-4,7-9H,2,5-6H2,1H3
InChIKeyGBEDMGQZLSMPDB-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.28
Rot. Bonds3

About ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate

ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate (PubChem CID 69022087) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
PubChem CID69022087
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
SMILESCCOC(=O)CC1CC2C=CC1O2
InChIInChI=1S/C10H14O3/c1-2-12-10(11)6-7-5-8-3-4-9(7)13-8/h3-4,7-9H,2,5-6H2,1H3
InChIKeyGBEDMGQZLSMPDB-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The IUPAC name of ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate (CID 69022087) is ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate.
What is the SMILES notation for ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The canonical SMILES for ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate is CCOC(=O)CC1CC2C=CC1O2.
What is the InChIKey of ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The InChIKey is GBEDMGQZLSMPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-12-10(11)6-7-5-8-3-4-9(7)13-8/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate has a molecular weight of 182.22 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate is sourced from PubChem (CID 69022087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).