1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate

C10H16O7 — CID 22982092

IUPAC1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate
SMILESCOCC(C)OC(=O)CC(=O)COC(=O)CO
InChIInChI=1S/C10H16O7/c1-7(5-15-2)17-9(13)3-8(12)6-16-10(14)4-11/h7,11H,3-6H2,1-2H3
InChIKeyUJGZHIQICCYTKP-UHFFFAOYSA-N
MW248.23 g/mol
LogP-0.94
Rot. Bonds8

About 1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate

1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate (PubChem CID 22982092) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate
PubChem CID22982092
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate
SMILESCOCC(C)OC(=O)CC(=O)COC(=O)CO
InChIInChI=1S/C10H16O7/c1-7(5-15-2)17-9(13)3-8(12)6-16-10(14)4-11/h7,11H,3-6H2,1-2H3
InChIKeyUJGZHIQICCYTKP-UHFFFAOYSA-N
XLogP-0.94
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Butanedioic acid, 2-hydroxy-, 1,4-dibutyl ester
CID 95385
Diethyl tartrate
CID 6993580
Diethyl malate
CID 24197
Butanedioic acid, 2,3-dihydroxy-, diethyl ester, S-(R*,R*)-
CID 62333
Diisopropyl tartrate
CID 6453580
(+)-Dibutyl tartrate
CID 6910
Diisopropyl (S-(R*,R*))-tartrate
CID 112972
Diethyl [S-(R*,R*)]-tartrate
CID 117410
D-(+)-Malic acid diethyl ester
CID 1715086
Dibutyl L-tartrate
CID 220014
Diisopropyl (R)-(+)-malate
CID 10921962
Diethyl L-malate
CID 1715085

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate?
The IUPAC name of 1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate (CID 22982092) is 1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate.
What is the SMILES notation for 1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate?
The canonical SMILES for 1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate is COCC(C)OC(=O)CC(=O)COC(=O)CO.
What is the InChIKey of 1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate?
The InChIKey is UJGZHIQICCYTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7/c1-7(5-15-2)17-9(13)3-8(12)6-16-10(14)4-11/h7,11H,3-6H2,1-2H3.
What are the key properties of 1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate?
1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate has a molecular weight of 248.23 g/mol, XLogP of -0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 4-(2-hydroxyacetyl)oxy-3-oxobutanoate is sourced from PubChem (CID 22982092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).