sodium 1-ethoxy-1,4-dioxohept-2-en-2-olate

C9H13NaO4 — CID 74088321

IUPACsodium 1-ethoxy-1,4-dioxohept-2-en-2-olate
SMILESCCCC(=O)C=C([O-])C(=O)OCC.[Na+]
InChIInChI=1S/C9H14O4.Na/c1-3-5-7(10)6-8(11)9(12)13-4-2;/h6,11H,3-5H2,1-2H3;/q;+1/p-1
InChIKeyJCIVFDPFJMTIFJ-UHFFFAOYSA-M
MW208.19 g/mol
LogP-2.83
Rot. Bonds5

About sodium 1-ethoxy-1,4-dioxohept-2-en-2-olate

sodium 1-ethoxy-1,4-dioxohept-2-en-2-olate (PubChem CID 74088321) has the molecular formula C9H13NaO4 and a molecular weight of 208.19 g/mol. Its IUPAC name is sodium 1-ethoxy-1,4-dioxohept-2-en-2-olate.

Molecular Properties

Compound Namesodium 1-ethoxy-1,4-dioxohept-2-en-2-olate
PubChem CID74088321
Molecular FormulaC9H13NaO4
Molecular Weight208.19 g/mol
Exact Mass208.07
IUPAC Namesodium 1-ethoxy-1,4-dioxohept-2-en-2-olate
SMILESCCCC(=O)C=C([O-])C(=O)OCC.[Na+]
InChIInChI=1S/C9H14O4.Na/c1-3-5-7(10)6-8(11)9(12)13-4-2;/h6,11H,3-5H2,1-2H3;/q;+1/p-1
InChIKeyJCIVFDPFJMTIFJ-UHFFFAOYSA-M
XLogP-2.83
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 5-2.83
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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Related Compounds

Diethyl 4-oxopyran-2,6-dicarboxylate
CID 316274
ethyl (Z)-2-acetyloxyhept-2-enoate
CID 21632746
ethyl (E)-2-acetyloxyhept-2-enoate
CID 21632747
ethyl (E)-2-(2,2-dimethylpropanoyloxy)hept-2-enoate
CID 21632756
Methyl 2-(acetyloxy)hex-2-enoate
CID 57322991
Ethyl 2-(acetyloxy)-4-oxopent-2-enoate
CID 71406766
ethyl (Z)-4-cyclopropyl-2-hydroxy-4-oxobut-2-enoate
CID 87278615
Hkudfflygmmkkq-vurmdhgxsa-
CID 5356390
(Z)-ethyl 2-hydroxy-4-oxohex-2-enoate
CID 12123388
ethyl (2Z,7Z)-2,9-dihydroxy-4-oxonona-2,7-dienoate
CID 15423144
methyl (Z)-2-acetyloxyhex-2-enoate
CID 101425208
methyl (Z)-2-methoxy-7-oxohept-2-enoate
CID 102146385

Frequently Asked Questions

What is the IUPAC name of sodium 1-ethoxy-1,4-dioxohept-2-en-2-olate?
The IUPAC name of sodium 1-ethoxy-1,4-dioxohept-2-en-2-olate (CID 74088321) is sodium 1-ethoxy-1,4-dioxohept-2-en-2-olate.
What is the SMILES notation for sodium 1-ethoxy-1,4-dioxohept-2-en-2-olate?
The canonical SMILES for sodium 1-ethoxy-1,4-dioxohept-2-en-2-olate is CCCC(=O)C=C([O-])C(=O)OCC.[Na+].
What is the InChIKey of sodium 1-ethoxy-1,4-dioxohept-2-en-2-olate?
The InChIKey is JCIVFDPFJMTIFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14O4.Na/c1-3-5-7(10)6-8(11)9(12)13-4-2;/h6,11H,3-5H2,1-2H3;/q;+1/p-1.
What are the key properties of sodium 1-ethoxy-1,4-dioxohept-2-en-2-olate?
sodium 1-ethoxy-1,4-dioxohept-2-en-2-olate has a molecular weight of 208.19 g/mol, XLogP of -2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-ethoxy-1,4-dioxohept-2-en-2-olate is sourced from PubChem (CID 74088321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).