ethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate

C12H16O4 — CID 138985037

IUPACethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate
SMILESCCOC(=O)/C=C/OCC1=CCCCC1=O
InChIInChI=1S/C12H16O4/c1-2-16-12(14)7-8-15-9-10-5-3-4-6-11(10)13/h5,7-8H,2-4,6,9H2,1H3/b8-7+
InChIKeyZUQJCHWRDSSXOI-BQYQJAHWSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds5

About ethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate

ethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate (PubChem CID 138985037) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate
PubChem CID138985037
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate
SMILESCCOC(=O)/C=C/OCC1=CCCCC1=O
InChIInChI=1S/C12H16O4/c1-2-16-12(14)7-8-15-9-10-5-3-4-6-11(10)13/h5,7-8H,2-4,6,9H2,1H3/b8-7+
InChIKeyZUQJCHWRDSSXOI-BQYQJAHWSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate (CID 138985037) is ethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate is CCOC(=O)/C=C/OCC1=CCCCC1=O.
What is the InChIKey of ethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate?
The InChIKey is ZUQJCHWRDSSXOI-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-16-12(14)7-8-15-9-10-5-3-4-6-11(10)13/h5,7-8H,2-4,6,9H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate?
ethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(6-oxocyclohexen-1-yl)methoxy]prop-2-enoate is sourced from PubChem (CID 138985037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).