methyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate

C9H12O3 — CID 10057906

IUPACmethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate
SMILESCOC(=O)/C=C1\CCCC2OC12
InChIInChI=1S/C9H12O3/c1-11-8(10)5-6-3-2-4-7-9(6)12-7/h5,7,9H,2-4H2,1H3/b6-5+
InChIKeyRXTFGZMLWCHJQY-AATRIKPKSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds1

About methyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate

methyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate (PubChem CID 10057906) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate
PubChem CID10057906
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate
SMILESCOC(=O)/C=C1\CCCC2OC12
InChIInChI=1S/C9H12O3/c1-11-8(10)5-6-3-2-4-7-9(6)12-7/h5,7,9H,2-4H2,1H3/b6-5+
InChIKeyRXTFGZMLWCHJQY-AATRIKPKSA-N
XLogP1.04
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate (CID 10057906) is methyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate is COC(=O)/C=C1\CCCC2OC12.
What is the InChIKey of methyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate?
The InChIKey is RXTFGZMLWCHJQY-AATRIKPKSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-8(10)5-6-3-2-4-7-9(6)12-7/h5,7,9H,2-4H2,1H3/b6-5+.
What are the key properties of methyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate?
methyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate has a molecular weight of 168.19 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(7-oxabicyclo[4.1.0]heptan-2-ylidene)acetate is sourced from PubChem (CID 10057906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).