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

C10H14O3 — CID 177407491

IUPACethyl (2Z)-2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/CCC[C@H]2O[C@@H]12
InChIInChI=1S/C10H14O3/c1-2-12-9(11)6-7-4-3-5-8-10(7)13-8/h6,8,10H,2-5H2,1H3/b7-6-/t8-,10+/m1/s1
InChIKeyKEEVMLRYARKQSG-KMKZCQIISA-N
MW182.22 g/mol
LogP1.43
Rot. Bonds2

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

ethyl (2Z)-2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate (PubChem CID 177407491) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl (2Z)-2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate
PubChem CID177407491
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl (2Z)-2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/CCC[C@H]2O[C@@H]12
InChIInChI=1S/C10H14O3/c1-2-12-9(11)6-7-4-3-5-8-10(7)13-8/h6,8,10H,2-5H2,1H3/b7-6-/t8-,10+/m1/s1
InChIKeyKEEVMLRYARKQSG-KMKZCQIISA-N
XLogP1.43
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.43
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 (2Z)-2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate (CID 177407491) is ethyl (2Z)-2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate is CCOC(=O)/C=C1/CCC[C@H]2O[C@@H]12.
What is the InChIKey of ethyl (2Z)-2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate?
The InChIKey is KEEVMLRYARKQSG-KMKZCQIISA-N. The full InChI is InChI=1S/C10H14O3/c1-2-12-9(11)6-7-4-3-5-8-10(7)13-8/h6,8,10H,2-5H2,1H3/b7-6-/t8-,10+/m1/s1.
What are the key properties of ethyl (2Z)-2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate?
ethyl (2Z)-2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate has a molecular weight of 182.22 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate is sourced from PubChem (CID 177407491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).