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

C10H16O5 — CID 11009344

IUPAC6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid
SMILESCCOC(=O)C(C)(C)C(=O)CCC(=O)O
InChIInChI=1S/C10H16O5/c1-4-15-9(14)10(2,3)7(11)5-6-8(12)13/h4-6H2,1-3H3,(H,12,13)
InChIKeyYANYSKIMFLYHAC-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.01
Rot. Bonds6

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

6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid (PubChem CID 11009344) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid.

Molecular Properties

Compound Name6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid
PubChem CID11009344
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid
SMILESCCOC(=O)C(C)(C)C(=O)CCC(=O)O
InChIInChI=1S/C10H16O5/c1-4-15-9(14)10(2,3)7(11)5-6-8(12)13/h4-6H2,1-3H3,(H,12,13)
InChIKeyYANYSKIMFLYHAC-UHFFFAOYSA-N
XLogP1.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-dimethyl-3-oxooctanoate
CID 175381300
ethyl 6,6,6-trifluoro-2,2-dimethyl-3-oxohexanoate
CID 79964069
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CID 71815721
ethyl 2-hydroxy-2-methylpropanoate;3-hydroxypropanoic acid
CID 175314045
ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate
CID 65127679
diethyl 2-methyl-2-(trideuteriomethyl)propanedioate
CID 151989927
ethyl 2-hydroxy-2-methylpropanoate;pentanoic acid
CID 174950765
ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate
CID 114470322
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid?
The IUPAC name of 6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid (CID 11009344) is 6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid.
What is the SMILES notation for 6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid?
The canonical SMILES for 6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid is CCOC(=O)C(C)(C)C(=O)CCC(=O)O.
What is the InChIKey of 6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid?
The InChIKey is YANYSKIMFLYHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-15-9(14)10(2,3)7(11)5-6-8(12)13/h4-6H2,1-3H3,(H,12,13).
What are the key properties of 6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid?
6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid has a molecular weight of 216.23 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid is sourced from PubChem (CID 11009344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).