ethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate

C12H16O3 — CID 134880350

IUPACethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate
SMILESCCOC(=O)/C=C/C=C1/CCCC2OC12
InChIInChI=1S/C12H16O3/c1-2-14-11(13)8-4-6-9-5-3-7-10-12(9)15-10/h4,6,8,10,12H,2-3,5,7H2,1H3/b8-4+,9-6-
InChIKeyLPZPCXIYAQRBDW-IKWIAIJZSA-N
MW208.26 g/mol
LogP1.98
Rot. Bonds3

About ethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate

ethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate (PubChem CID 134880350) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate.

Molecular Properties

Compound Nameethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate
PubChem CID134880350
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate
SMILESCCOC(=O)/C=C/C=C1/CCCC2OC12
InChIInChI=1S/C12H16O3/c1-2-14-11(13)8-4-6-9-5-3-7-10-12(9)15-10/h4,6,8,10,12H,2-3,5,7H2,1H3/b8-4+,9-6-
InChIKeyLPZPCXIYAQRBDW-IKWIAIJZSA-N
XLogP1.98
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.98
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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Related Compounds

5-Methylidene-6-pentylpyran-2-one
CID 25187962
11-G-219d
CID 10773703
Ethyl 2-(4-methoxycyclohexylidene)acetate
CID 564798
ethyl (2Z)-7-oxabicyclo[4.1.0]hept-2-ylideneethanoate
CID 12492549
ethyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate
CID 11206194
ethyl (2E)-2-[(1R,6S)-7-oxabicyclo[4.1.0]heptan-2-ylidene]acetate
CID 11579230
ethyl (E)-3-[(2R,3R)-3-propyloxiran-2-yl]prop-2-enoate
CID 101197542
ethyl (E)-3-(3-propyloxiran-2-yl)prop-2-enoate
CID 101460945
methyl (E)-3-(7-oxabicyclo[4.1.0]hept-3-en-3-yl)prop-2-enoate
CID 134892196
(1Z)-1-(7-oxabicyclo[4.1.0]heptan-2-ylidene)propan-2-one
CID 134896050
methyl (E)-3-(7-oxabicyclo[4.1.0]hepta-2,4-dien-3-yl)prop-2-enoate
CID 134989241
tert-butyl (E)-3-[(2S,3S)-3-propyloxiran-2-yl]prop-2-enoate
CID 139248474

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate?
The IUPAC name of ethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate (CID 134880350) is ethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate.
What is the SMILES notation for ethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate?
The canonical SMILES for ethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate is CCOC(=O)/C=C/C=C1/CCCC2OC12.
What is the InChIKey of ethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate?
The InChIKey is LPZPCXIYAQRBDW-IKWIAIJZSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-14-11(13)8-4-6-9-5-3-7-10-12(9)15-10/h4,6,8,10,12H,2-3,5,7H2,1H3/b8-4+,9-6-.
What are the key properties of ethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate?
ethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate has a molecular weight of 208.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4Z)-4-(7-oxabicyclo[4.1.0]heptan-2-ylidene)but-2-enoate is sourced from PubChem (CID 134880350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).