methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

C9H12O4 — CID 20651772

IUPACmethyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCOC(=O)C1=CC(OC)C2OC2C1
InChIInChI=1S/C9H12O4/c1-11-6-3-5(9(10)12-2)4-7-8(6)13-7/h3,6-8H,4H2,1-2H3
InChIKeyZRMAILJRFHPZSP-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.27
Rot. Bonds2

About methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (PubChem CID 20651772) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
PubChem CID20651772
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
SMILESCOC(=O)C1=CC(OC)C2OC2C1
InChIInChI=1S/C9H12O4/c1-11-6-3-5(9(10)12-2)4-7-8(6)13-7/h3,6-8H,4H2,1-2H3
InChIKeyZRMAILJRFHPZSP-UHFFFAOYSA-N
XLogP0.27
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The IUPAC name of methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate (CID 20651772) is methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate.
What is the SMILES notation for methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The canonical SMILES for methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is COC(=O)C1=CC(OC)C2OC2C1.
What is the InChIKey of methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
The InChIKey is ZRMAILJRFHPZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-11-6-3-5(9(10)12-2)4-7-8(6)13-7/h3,6-8H,4H2,1-2H3.
What are the key properties of methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate?
methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate is sourced from PubChem (CID 20651772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).