5,5-diethoxy-3-oxohexanoic acid

C10H18O5 — CID 175246383

IUPAC5,5-diethoxy-3-oxohexanoic acid
SMILESCCOC(C)(CC(=O)CC(=O)O)OCC
InChIInChI=1S/C10H18O5/c1-4-14-10(3,15-5-2)7-8(11)6-9(12)13/h4-7H2,1-3H3,(H,12,13)
InChIKeyWAJASJCBFPKULF-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.21
Rot. Bonds8

About 5,5-diethoxy-3-oxohexanoic acid

5,5-diethoxy-3-oxohexanoic acid (PubChem CID 175246383) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 5,5-diethoxy-3-oxohexanoic acid.

Molecular Properties

Compound Name5,5-diethoxy-3-oxohexanoic acid
PubChem CID175246383
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name5,5-diethoxy-3-oxohexanoic acid
SMILESCCOC(C)(CC(=O)CC(=O)O)OCC
InChIInChI=1S/C10H18O5/c1-4-14-10(3,15-5-2)7-8(11)6-9(12)13/h4-7H2,1-3H3,(H,12,13)
InChIKeyWAJASJCBFPKULF-UHFFFAOYSA-N
XLogP1.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,3-diethoxybutanoate
CID 176648277
5,5-diethoxyhexanoic acid
CID 174569404
gallium tris(5,5-dibutoxy-3-oxohexanoate)
CID 172997734
acetic acid;1,1,1-triethoxyethane
CID 90101940
2-(2-ethoxypropan-2-yloxy)acetic acid
CID 89112124
hydrazine;3-oxopentanedioic acid
CID 175290399
(2-ethoxy-1-methoxypropan-2-yl) hydrogen carbonate
CID 154385103
2,2,5,5-tetraethoxyhexane
CID 42611383
3,5,7-trioxononanoic acid
CID 71399755
4-(diethylamino)-3-oxobutanoic acid
CID 89310098
N-(2-ethoxypropan-2-yl)butanamide
CID 90731701
ethyl 4,4-diethoxypentanoate
CID 523027

Frequently Asked Questions

What is the IUPAC name of 5,5-diethoxy-3-oxohexanoic acid?
The IUPAC name of 5,5-diethoxy-3-oxohexanoic acid (CID 175246383) is 5,5-diethoxy-3-oxohexanoic acid.
What is the SMILES notation for 5,5-diethoxy-3-oxohexanoic acid?
The canonical SMILES for 5,5-diethoxy-3-oxohexanoic acid is CCOC(C)(CC(=O)CC(=O)O)OCC.
What is the InChIKey of 5,5-diethoxy-3-oxohexanoic acid?
The InChIKey is WAJASJCBFPKULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-4-14-10(3,15-5-2)7-8(11)6-9(12)13/h4-7H2,1-3H3,(H,12,13).
What are the key properties of 5,5-diethoxy-3-oxohexanoic acid?
5,5-diethoxy-3-oxohexanoic acid has a molecular weight of 218.25 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethoxy-3-oxohexanoic acid is sourced from PubChem (CID 175246383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).