(Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate

C9H13O4- — CID 131744795

IUPAC(Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate
SMILESCCOC(=O)/C([O-])=C/C(=O)C(C)C
InChIInChI=1S/C9H14O4/c1-4-13-9(12)8(11)5-7(10)6(2)3/h5-6,11H,4H2,1-3H3/p-1/b8-5-
InChIKeyCLAMJWYUTNKKAN-YVMONPNESA-M
MW185.20 g/mol
LogP0.02
Rot. Bonds4

About (Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate

(Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate (PubChem CID 131744795) has the molecular formula C9H13O4- and a molecular weight of 185.20 g/mol. Its IUPAC name is (Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate.

Molecular Properties

Compound Name(Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate
PubChem CID131744795
Molecular FormulaC9H13O4-
Molecular Weight185.20 g/mol
Exact Mass185.08
IUPAC Name(Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate
SMILESCCOC(=O)/C([O-])=C/C(=O)C(C)C
InChIInChI=1S/C9H14O4/c1-4-13-9(12)8(11)5-7(10)6(2)3/h5-6,11H,4H2,1-3H3/p-1/b8-5-
InChIKeyCLAMJWYUTNKKAN-YVMONPNESA-M
XLogP0.02
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.02
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 (Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate?
The IUPAC name of (Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate (CID 131744795) is (Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate.
What is the SMILES notation for (Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate?
The canonical SMILES for (Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate is CCOC(=O)/C([O-])=C/C(=O)C(C)C.
What is the InChIKey of (Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate?
The InChIKey is CLAMJWYUTNKKAN-YVMONPNESA-M. The full InChI is InChI=1S/C9H14O4/c1-4-13-9(12)8(11)5-7(10)6(2)3/h5-6,11H,4H2,1-3H3/p-1/b8-5-.
What are the key properties of (Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate?
(Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate has a molecular weight of 185.20 g/mol, XLogP of 0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-ethoxy-5-methyl-1,4-dioxohex-2-en-2-olate is sourced from PubChem (CID 131744795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).