[(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate

C10H16O6 — CID 134995620

IUPAC[(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate
SMILESC=C(C(=O)O[C@H](C)C(=O)OCC)C(C)OO
InChIInChI=1S/C10H16O6/c1-5-14-10(12)8(4)15-9(11)6(2)7(3)16-13/h7-8,13H,2,5H2,1,3-4H3/t7?,8-/m1/s1
InChIKeyABWFDGHZHLABIF-BRFYHDHCSA-N
MW232.23 g/mol
LogP0.92
Rot. Bonds6

About [(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate

[(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate (PubChem CID 134995620) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is [(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate
PubChem CID134995620
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name[(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate
SMILESC=C(C(=O)O[C@H](C)C(=O)OCC)C(C)OO
InChIInChI=1S/C10H16O6/c1-5-14-10(12)8(4)15-9(11)6(2)7(3)16-13/h7-8,13H,2,5H2,1,3-4H3/t7?,8-/m1/s1
InChIKeyABWFDGHZHLABIF-BRFYHDHCSA-N
XLogP0.92
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate?
The IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate (CID 134995620) is [(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate.
What is the SMILES notation for [(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate?
The canonical SMILES for [(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate is C=C(C(=O)O[C@H](C)C(=O)OCC)C(C)OO.
What is the InChIKey of [(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate?
The InChIKey is ABWFDGHZHLABIF-BRFYHDHCSA-N. The full InChI is InChI=1S/C10H16O6/c1-5-14-10(12)8(4)15-9(11)6(2)7(3)16-13/h7-8,13H,2,5H2,1,3-4H3/t7?,8-/m1/s1.
What are the key properties of [(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate?
[(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate has a molecular weight of 232.23 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-ethoxy-1-oxopropan-2-yl] 3-hydroperoxy-2-methylidenebutanoate is sourced from PubChem (CID 134995620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).