sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate

C9H11NaO6 — CID 140738806

IUPACsodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate
SMILESCC(C)C(=O)OCOC(=O)/C=C/C(=O)[O-].[Na+]
InChIInChI=1S/C9H12O6.Na/c1-6(2)9(13)15-5-14-8(12)4-3-7(10)11;/h3-4,6H,5H2,1-2H3,(H,10,11);/q;+1/p-1/b4-3+;
InChIKeyZPKVKEBODWVLOL-BJILWQEISA-M
MW238.17 g/mol
LogP-4.00
Rot. Bonds5

About sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate

sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate (PubChem CID 140738806) has the molecular formula C9H11NaO6 and a molecular weight of 238.17 g/mol. Its IUPAC name is sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate
PubChem CID140738806
Molecular FormulaC9H11NaO6
Molecular Weight238.17 g/mol
Exact Mass238.05
IUPAC Namesodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate
SMILESCC(C)C(=O)OCOC(=O)/C=C/C(=O)[O-].[Na+]
InChIInChI=1S/C9H12O6.Na/c1-6(2)9(13)15-5-14-8(12)4-3-7(10)11;/h3-4,6H,5H2,1-2H3,(H,10,11);/q;+1/p-1/b4-3+;
InChIKeyZPKVKEBODWVLOL-BJILWQEISA-M
XLogP-4.00
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 5-4.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 46179455
cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)
CID 102058822
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856
[(2S)-2-aminopropanoyl]oxymethyl 2-methylpropanoate
CID 155408739
1-O-[(2-methylidene-4-oxo-1H-pyrimidin-5-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 122463778
1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 122447609
4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 122482406
zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate)
CID 162085133
strontium bis((E)-4-oxo-4-propoxybut-2-enoate)
CID 11524184
disodium;(Z)-but-2-enedioate
CID 6364608
disodium;(2,3-13C2)but-2-enedioate
CID 118797082

Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate?
The IUPAC name of sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate (CID 140738806) is sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate.
What is the SMILES notation for sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate?
The canonical SMILES for sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate is CC(C)C(=O)OCOC(=O)/C=C/C(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate?
The InChIKey is ZPKVKEBODWVLOL-BJILWQEISA-M. The full InChI is InChI=1S/C9H12O6.Na/c1-6(2)9(13)15-5-14-8(12)4-3-7(10)11;/h3-4,6H,5H2,1-2H3,(H,10,11);/q;+1/p-1/b4-3+;.
What are the key properties of sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate?
sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate has a molecular weight of 238.17 g/mol, XLogP of -4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-(2-methylpropanoyloxymethoxy)-4-oxobut-2-enoate is sourced from PubChem (CID 140738806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).