sodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate

C8H7NaO4 — CID 23675081

IUPACsodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate
SMILESCC1=CC(=O)/C(=C(/C)[O-])C(=O)O1.[Na+]
InChIInChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,9H,1-2H3;/q;+1/p-1/b7-5+;
InChIKeyDSOWAKKSGYUMTF-GZOLSCHFSA-M
MW190.13 g/mol
LogP-3.35
Rot. Bonds

About sodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate

sodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate (PubChem CID 23675081) has the molecular formula C8H7NaO4 and a molecular weight of 190.13 g/mol. Its IUPAC name is sodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate.

Molecular Properties

Compound Namesodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate
PubChem CID23675081
Molecular FormulaC8H7NaO4
Molecular Weight190.13 g/mol
Exact Mass190.02
IUPAC Namesodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate
SMILESCC1=CC(=O)/C(=C(/C)[O-])C(=O)O1.[Na+]
InChIInChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,9H,1-2H3;/q;+1/p-1/b7-5+;
InChIKeyDSOWAKKSGYUMTF-GZOLSCHFSA-M
XLogP-3.35
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.13
LogP ≤ 5-3.35
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate?
The IUPAC name of sodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate (CID 23675081) is sodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate.
What is the SMILES notation for sodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate?
The canonical SMILES for sodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate is CC1=CC(=O)/C(=C(/C)[O-])C(=O)O1.[Na+].
What is the InChIKey of sodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate?
The InChIKey is DSOWAKKSGYUMTF-GZOLSCHFSA-M. The full InChI is InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,9H,1-2H3;/q;+1/p-1/b7-5+;.
What are the key properties of sodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate?
sodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate has a molecular weight of 190.13 g/mol, XLogP of -3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1E)-1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate is sourced from PubChem (CID 23675081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).