ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate

C12H18O5 — CID 134861196

IUPACethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate
SMILESCCOC(=O)/C(C/C=C/C(C)=O)=C(/O)OCC
InChIInChI=1S/C12H18O5/c1-4-16-11(14)10(12(15)17-5-2)8-6-7-9(3)13/h6-7,14H,4-5,8H2,1-3H3/b7-6+,11-10-
InChIKeyNQHNMAGPSRKUOC-WFKFFMJQSA-N
MW242.27 g/mol
LogP1.89
Rot. Bonds7

About ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate

ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate (PubChem CID 134861196) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate.

Molecular Properties

Compound Nameethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate
PubChem CID134861196
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate
SMILESCCOC(=O)/C(C/C=C/C(C)=O)=C(/O)OCC
InChIInChI=1S/C12H18O5/c1-4-16-11(14)10(12(15)17-5-2)8-6-7-9(3)13/h6-7,14H,4-5,8H2,1-3H3/b7-6+,11-10-
InChIKeyNQHNMAGPSRKUOC-WFKFFMJQSA-N
XLogP1.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-5-oxohex-3-enoate
CID 15568425
ethyl (E)-2-methylidene-7-oxooct-5-enoate
CID 11745564
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate
CID 90233664
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
diethyl (E,5E)-5-ethylidenehex-2-enedioate
CID 15366436
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl (2E)-2-[fluoro(methoxy)methylidene]-4-oxobutanoate
CID 134838835
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
CID 159370772
CID 159370772
ethyl 5-methylhexa-3,5-dienoate
CID 54020800
ethyl (E)-4-ethoxy-2-oxopent-3-enoate
CID 6385113

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate?
The IUPAC name of ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate (CID 134861196) is ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate.
What is the SMILES notation for ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate?
The canonical SMILES for ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate is CCOC(=O)/C(C/C=C/C(C)=O)=C(/O)OCC.
What is the InChIKey of ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate?
The InChIKey is NQHNMAGPSRKUOC-WFKFFMJQSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-16-11(14)10(12(15)17-5-2)8-6-7-9(3)13/h6-7,14H,4-5,8H2,1-3H3/b7-6+,11-10-.
What are the key properties of ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate?
ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate has a molecular weight of 242.27 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2Z)-2-[ethoxy(hydroxy)methylidene]-6-oxohept-4-enoate is sourced from PubChem (CID 134861196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).