3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate

C11H16O7 — CID 166441936

IUPAC3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(=O)[C@H](C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O7/c1-5-18-11(15)8(12)6(2)7(9(13)16-3)10(14)17-4/h6-7H,5H2,1-4H3/t6-/m1/s1
InChIKeyYGABYBUJQCAXPK-ZCFIWIBFSA-N
MW260.24 g/mol
LogP-0.28
Rot. Bonds6

About 3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate

3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate (PubChem CID 166441936) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is 3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate
PubChem CID166441936
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate
SMILESCCOC(=O)C(=O)[C@H](C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O7/c1-5-18-11(15)8(12)6(2)7(9(13)16-3)10(14)17-4/h6-7H,5H2,1-4H3/t6-/m1/s1
InChIKeyYGABYBUJQCAXPK-ZCFIWIBFSA-N
XLogP-0.28
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate?
The IUPAC name of 3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate (CID 166441936) is 3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate?
The canonical SMILES for 3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate is CCOC(=O)C(=O)[C@H](C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of 3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate?
The InChIKey is YGABYBUJQCAXPK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H16O7/c1-5-18-11(15)8(12)6(2)7(9(13)16-3)10(14)17-4/h6-7H,5H2,1-4H3/t6-/m1/s1.
What are the key properties of 3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate?
3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate has a molecular weight of 260.24 g/mol, XLogP of -0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O,1-O-dimethyl (2R)-2-methyl-3-oxopropane-1,1,3-tricarboxylate is sourced from PubChem (CID 166441936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).