diethyl (Z)-3,6-dioxooct-4-enedioate

C12H16O6 — CID 141136396

IUPACdiethyl (Z)-3,6-dioxooct-4-enedioate
SMILESCCOC(=O)CC(=O)/C=C\C(=O)CC(=O)OCC
InChIInChI=1S/C12H16O6/c1-3-17-11(15)7-9(13)5-6-10(14)8-12(16)18-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyGQBLBHXMFLBYNH-WAYWQWQTSA-N
MW256.25 g/mol
LogP0.59
Rot. Bonds8

About diethyl (Z)-3,6-dioxooct-4-enedioate

diethyl (Z)-3,6-dioxooct-4-enedioate (PubChem CID 141136396) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is diethyl (Z)-3,6-dioxooct-4-enedioate.

Molecular Properties

Compound Namediethyl (Z)-3,6-dioxooct-4-enedioate
PubChem CID141136396
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namediethyl (Z)-3,6-dioxooct-4-enedioate
SMILESCCOC(=O)CC(=O)/C=C\C(=O)CC(=O)OCC
InChIInChI=1S/C12H16O6/c1-3-17-11(15)7-9(13)5-6-10(14)8-12(16)18-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyGQBLBHXMFLBYNH-WAYWQWQTSA-N
XLogP0.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (4E)-7-methyl-3-oxoocta-4,6-dienoate
CID 10921455
ethyl (Z)-5-[(3-ethoxy-3-oxopropyl)amino]-3-oxopent-4-enoate
CID 131872737
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 4-imino-3-oxobutanoate
CID 91505562
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate
CID 54174182
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 3-[hydroxy(methyl)amino]-3-oxopropanoate
CID 10057807
ethyl (Z)-3,5,10-trioxodec-6-enoate
CID 25195014

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-3,6-dioxooct-4-enedioate?
The IUPAC name of diethyl (Z)-3,6-dioxooct-4-enedioate (CID 141136396) is diethyl (Z)-3,6-dioxooct-4-enedioate.
What is the SMILES notation for diethyl (Z)-3,6-dioxooct-4-enedioate?
The canonical SMILES for diethyl (Z)-3,6-dioxooct-4-enedioate is CCOC(=O)CC(=O)/C=C\C(=O)CC(=O)OCC.
What is the InChIKey of diethyl (Z)-3,6-dioxooct-4-enedioate?
The InChIKey is GQBLBHXMFLBYNH-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H16O6/c1-3-17-11(15)7-9(13)5-6-10(14)8-12(16)18-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-.
What are the key properties of diethyl (Z)-3,6-dioxooct-4-enedioate?
diethyl (Z)-3,6-dioxooct-4-enedioate has a molecular weight of 256.25 g/mol, XLogP of 0.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-3,6-dioxooct-4-enedioate is sourced from PubChem (CID 141136396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).