[1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate

C12H18O6 — CID 134963925

IUPAC[1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(CO)COC(=O)/C=C/C=O
InChIInChI=1S/C12H18O6/c1-3-9(2)12(16)18-10(7-14)8-17-11(15)5-4-6-13/h4-6,9-10,14H,3,7-8H2,1-2H3/b5-4+
InChIKeyXQUGLNWXEURHDJ-SNAWJCMRSA-N
MW258.27 g/mol
LogP0.23
Rot. Bonds8

About [1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate

[1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate (PubChem CID 134963925) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is [1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate
PubChem CID134963925
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name[1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(CO)COC(=O)/C=C/C=O
InChIInChI=1S/C12H18O6/c1-3-9(2)12(16)18-10(7-14)8-17-11(15)5-4-6-13/h4-6,9-10,14H,3,7-8H2,1-2H3/b5-4+
InChIKeyXQUGLNWXEURHDJ-SNAWJCMRSA-N
XLogP0.23
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate?
The IUPAC name of [1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate (CID 134963925) is [1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate?
The canonical SMILES for [1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(CO)COC(=O)/C=C/C=O.
What is the InChIKey of [1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate?
The InChIKey is XQUGLNWXEURHDJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H18O6/c1-3-9(2)12(16)18-10(7-14)8-17-11(15)5-4-6-13/h4-6,9-10,14H,3,7-8H2,1-2H3/b5-4+.
What are the key properties of [1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate?
[1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate has a molecular weight of 258.27 g/mol, XLogP of 0.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[(E)-4-oxobut-2-enoyl]oxypropan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 134963925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).