methyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

C9H8O4 — CID 174299565

IUPACmethyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCOC(=O)C12C=CC(C=O)=CC1O2
InChIInChI=1S/C9H8O4/c1-12-8(11)9-3-2-6(5-10)4-7(9)13-9/h2-5,7H,1H3
InChIKeyIPZLIHUFJRWGKU-UHFFFAOYSA-N
MW180.16 g/mol
LogP-0.01
Rot. Bonds2

About methyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

methyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (PubChem CID 174299565) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is methyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
PubChem CID174299565
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Namemethyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCOC(=O)C12C=CC(C=O)=CC1O2
InChIInChI=1S/C9H8O4/c1-12-8(11)9-3-2-6(5-10)4-7(9)13-9/h2-5,7H,1H3
InChIKeyIPZLIHUFJRWGKU-UHFFFAOYSA-N
XLogP-0.01
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (CID 174299565) is methyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is COC(=O)C12C=CC(C=O)=CC1O2.
What is the InChIKey of methyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The InChIKey is IPZLIHUFJRWGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-12-8(11)9-3-2-6(5-10)4-7(9)13-9/h2-5,7H,1H3.
What are the key properties of methyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
methyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate has a molecular weight of 180.16 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is sourced from PubChem (CID 174299565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).