ethyl 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H12O3 — CID 14813811

IUPACethyl 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=C1C2C=CC(O2)C1C(=O)OCC
InChIInChI=1S/C10H12O3/c1-3-12-10(11)9-6(2)7-4-5-8(9)13-7/h4-5,7-9H,2-3H2,1H3
InChIKeyMCULBDHONWHPNK-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.06
Rot. Bonds2

About ethyl 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 14813811) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is ethyl 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID14813811
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Nameethyl 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=C1C2C=CC(O2)C1C(=O)OCC
InChIInChI=1S/C10H12O3/c1-3-12-10(11)9-6(2)7-4-5-8(9)13-7/h4-5,7-9H,2-3H2,1H3
InChIKeyMCULBDHONWHPNK-UHFFFAOYSA-N
XLogP1.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.06
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 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 14813811) is ethyl 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is C=C1C2C=CC(O2)C1C(=O)OCC.
What is the InChIKey of ethyl 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MCULBDHONWHPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-3-12-10(11)9-6(2)7-4-5-8(9)13-7/h4-5,7-9H,2-3H2,1H3.
What are the key properties of ethyl 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 180.20 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylidene-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 14813811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).