6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid

C11H16O7 — CID 131853764

IUPAC6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid
SMILESCCOC(=O)C(C(=O)CCC(=O)O)C(=O)OCC
InChIInChI=1S/C11H16O7/c1-3-17-10(15)9(11(16)18-4-2)7(12)5-6-8(13)14/h9H,3-6H2,1-2H3,(H,13,14)
InChIKeyMZYOVRDBIZTUKW-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.16
Rot. Bonds8

About 6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid

6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid (PubChem CID 131853764) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is 6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid.

Molecular Properties

Compound Name6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid
PubChem CID131853764
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid
SMILESCCOC(=O)C(C(=O)CCC(=O)O)C(=O)OCC
InChIInChI=1S/C11H16O7/c1-3-17-10(15)9(11(16)18-4-2)7(12)5-6-8(13)14/h9H,3-6H2,1-2H3,(H,13,14)
InChIKeyMZYOVRDBIZTUKW-UHFFFAOYSA-N
XLogP0.16
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-butanoylpropanedioate
CID 13467795
diethyl 2-hexanoylpropanedioate
CID 11065103
triethyl 2-oxopentane-1,1,5-tricarboxylate
CID 15721152
(5R)-5-hydroxy-4-oxoheptanoic acid
CID 129354133
ethyl 2-acetyl-3-oxohexanoate;titanium
CID 174604915
2-hex-3-enoxycarbonyl-3-oxohexanedioic acid
CID 57233367
2-[(E)-hex-3-enoxy]carbonyl-3-oxohexanedioic acid
CID 18371064
diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate
CID 103150185
diethyl 2-(2-methylsulfanylacetyl)propanedioate
CID 62693635
4-ethoxy-4-oxobutanoic acid;hexane
CID 87078954
ethyl 2-hydroxypropanoate;hexanoic acid
CID 175216225
butane;butanedioic acid
CID 158477539

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid?
The IUPAC name of 6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid (CID 131853764) is 6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid.
What is the SMILES notation for 6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid?
The canonical SMILES for 6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid is CCOC(=O)C(C(=O)CCC(=O)O)C(=O)OCC.
What is the InChIKey of 6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid?
The InChIKey is MZYOVRDBIZTUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7/c1-3-17-10(15)9(11(16)18-4-2)7(12)5-6-8(13)14/h9H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid?
6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid has a molecular weight of 260.24 g/mol, XLogP of 0.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid is sourced from PubChem (CID 131853764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).