3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid

C8H14O5 — CID 144807783

IUPAC3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid
SMILESCOC(C)(C)OC(C=O)CC(=O)O
InChIInChI=1S/C8H14O5/c1-8(2,12-3)13-6(5-9)4-7(10)11/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyAYRTYVGJEXESGV-UHFFFAOYSA-N
MW190.19 g/mol
LogP0.43
Rot. Bonds6

About 3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid

3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid (PubChem CID 144807783) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid
PubChem CID144807783
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid
SMILESCOC(C)(C)OC(C=O)CC(=O)O
InChIInChI=1S/C8H14O5/c1-8(2,12-3)13-6(5-9)4-7(10)11/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyAYRTYVGJEXESGV-UHFFFAOYSA-N
XLogP0.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-carboxy-3-oxopropan-2-yl)oxy-4-oxobutanoic acid
CID 54490256
4-oxo-3-propan-2-yloxybutanoic acid
CID 177019127
4,4-dimethyl-3-(2-oxoethyl)pentanoic acid
CID 174460032
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutanoate
CID 15202310
ethane;(Z)-2-(2-hydroxypropan-2-yloxy)-4-methylhex-4-enal
CID 176937341
3-[(2-methylpropan-2-yl)oxy]-7-sulfanylhept-4-enoic acid
CID 154945274
3-(diethylamino)-5-methoxy-5-methylhexanoic acid
CID 106676479
2-(2-methoxypropan-2-yloxy)propanamide
CID 143054422
4-hydroxy-6-methoxy-3,6-dimethylheptanoic acid
CID 106676229
2-(2-methoxy-3-oxobutan-2-yl)butanedioic acid
CID 58012582
methyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxobutanoate
CID 11303215
2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetaldehyde
CID 87848931

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid?
The IUPAC name of 3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid (CID 144807783) is 3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid.
What is the SMILES notation for 3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid?
The canonical SMILES for 3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid is COC(C)(C)OC(C=O)CC(=O)O.
What is the InChIKey of 3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid?
The InChIKey is AYRTYVGJEXESGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-8(2,12-3)13-6(5-9)4-7(10)11/h5-6H,4H2,1-3H3,(H,10,11).
What are the key properties of 3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid?
3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid has a molecular weight of 190.19 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypropan-2-yloxy)-4-oxobutanoic acid is sourced from PubChem (CID 144807783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).