ethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate

C11H16O3 — CID 135044936

IUPACethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCC[C@]2(C)O[C@H]12
InChIInChI=1S/C11H16O3/c1-3-13-9(12)7-8-5-4-6-11(2)10(8)14-11/h7,10H,3-6H2,1-2H3/b8-7+/t10-,11+/m1/s1
InChIKeyJBBIRZBAPOVRPF-SFEFJYQLSA-N
MW196.25 g/mol
LogP1.82
Rot. Bonds2

About ethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate

ethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate (PubChem CID 135044936) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate
PubChem CID135044936
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCC[C@]2(C)O[C@H]12
InChIInChI=1S/C11H16O3/c1-3-13-9(12)7-8-5-4-6-11(2)10(8)14-11/h7,10H,3-6H2,1-2H3/b8-7+/t10-,11+/m1/s1
InChIKeyJBBIRZBAPOVRPF-SFEFJYQLSA-N
XLogP1.82
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.82
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 ethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate (CID 135044936) is ethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate is CCOC(=O)/C=C1\CCC[C@]2(C)O[C@H]12.
What is the InChIKey of ethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate?
The InChIKey is JBBIRZBAPOVRPF-SFEFJYQLSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-13-9(12)7-8-5-4-6-11(2)10(8)14-11/h7,10H,3-6H2,1-2H3/b8-7+/t10-,11+/m1/s1.
What are the key properties of ethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate?
ethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate has a molecular weight of 196.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(1R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate is sourced from PubChem (CID 135044936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).