sodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate

C8H11NaO4 — CID 119057906

IUPACsodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate
SMILESCCCOC(=O)/C([O-])=C/C(C)=O.[Na+]
InChIInChI=1S/C8H12O4.Na/c1-3-4-12-8(11)7(10)5-6(2)9;/h5,10H,3-4H2,1-2H3;/q;+1/p-1/b7-5-;
InChIKeyFJCNTPZBXJFLHK-YJOCEBFMSA-M
MW194.16 g/mol
LogP-3.22
Rot. Bonds4

About sodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate

sodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate (PubChem CID 119057906) has the molecular formula C8H11NaO4 and a molecular weight of 194.16 g/mol. Its IUPAC name is sodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate
PubChem CID119057906
Molecular FormulaC8H11NaO4
Molecular Weight194.16 g/mol
Exact Mass194.06
IUPAC Namesodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate
SMILESCCCOC(=O)/C([O-])=C/C(C)=O.[Na+]
InChIInChI=1S/C8H12O4.Na/c1-3-4-12-8(11)7(10)5-6(2)9;/h5,10H,3-4H2,1-2H3;/q;+1/p-1/b7-5-;
InChIKeyFJCNTPZBXJFLHK-YJOCEBFMSA-M
XLogP-3.22
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 5-3.22
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 sodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate?
The IUPAC name of sodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate (CID 119057906) is sodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate.
What is the SMILES notation for sodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate?
The canonical SMILES for sodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate is CCCOC(=O)/C([O-])=C/C(C)=O.[Na+].
What is the InChIKey of sodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate?
The InChIKey is FJCNTPZBXJFLHK-YJOCEBFMSA-M. The full InChI is InChI=1S/C8H12O4.Na/c1-3-4-12-8(11)7(10)5-6(2)9;/h5,10H,3-4H2,1-2H3;/q;+1/p-1/b7-5-;.
What are the key properties of sodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate?
sodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate has a molecular weight of 194.16 g/mol, XLogP of -3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1,4-dioxo-1-propoxypent-2-en-2-olate is sourced from PubChem (CID 119057906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).