1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate

C9H16O6 — CID 90962392

IUPAC1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate
SMILESCCOCC(O)(C(=O)OC)C(=O)OCC
InChIInChI=1S/C9H16O6/c1-4-14-6-9(12,7(10)13-3)8(11)15-5-2/h12H,4-6H2,1-3H3
InChIKeyPYEQZLIQSMKPHO-UHFFFAOYSA-N
MW220.22 g/mol
LogP-0.51
Rot. Bonds6

About 1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate

1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate (PubChem CID 90962392) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate
PubChem CID90962392
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate
SMILESCCOCC(O)(C(=O)OC)C(=O)OCC
InChIInChI=1S/C9H16O6/c1-4-14-6-9(12,7(10)13-3)8(11)15-5-2/h12H,4-6H2,1-3H3
InChIKeyPYEQZLIQSMKPHO-UHFFFAOYSA-N
XLogP-0.51
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.51
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-hydroxy-2-(3,3,3-trifluoro-2-oxopropyl)propanedioate
CID 174437324
ethyl 2,2,3-triethoxypropanoate
CID 175005029
ethoxyethane;methyl carbamate
CID 18755981
ethyl 2-hydroxy-3-methoxy-2-methylpropanoate
CID 20566521
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
(3-ethoxy-2-hydroxy-2-methyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 58354404
2-ethoxycarbonyl-2-hydroxy-5,5-dimethyl-4-oxohexanoic acid
CID 134868896
ethyl carbamate
CID 161409576
ethyl carbamate
CID 158786750
ethyl carbamate
CID 21202847
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate (CID 90962392) is 1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate is CCOCC(O)(C(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate?
The InChIKey is PYEQZLIQSMKPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-4-14-6-9(12,7(10)13-3)8(11)15-5-2/h12H,4-6H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate?
1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate has a molecular weight of 220.22 g/mol, XLogP of -0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-(ethoxymethyl)-2-hydroxypropanedioate is sourced from PubChem (CID 90962392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).