2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate

C10H14O9 — CID 154267844

IUPAC2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate
SMILESCC(O)C(=O)OOC(=O)CCC(=O)OC(=O)C(C)O
InChIInChI=1S/C10H14O9/c1-5(11)9(15)17-7(13)3-4-8(14)18-19-10(16)6(2)12/h5-6,11-12H,3-4H2,1-2H3
InChIKeyIRMBUGYHOUHGTK-UHFFFAOYSA-N
MW278.21 g/mol
LogP-1.40
Rot. Bonds5

About 2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate

2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate (PubChem CID 154267844) has the molecular formula C10H14O9 and a molecular weight of 278.21 g/mol. Its IUPAC name is 2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate.

Molecular Properties

Compound Name2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate
PubChem CID154267844
Molecular FormulaC10H14O9
Molecular Weight278.21 g/mol
Exact Mass278.06
IUPAC Name2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate
SMILESCC(O)C(=O)OOC(=O)CCC(=O)OC(=O)C(C)O
InChIInChI=1S/C10H14O9/c1-5(11)9(15)17-7(13)3-4-8(14)18-19-10(16)6(2)12/h5-6,11-12H,3-4H2,1-2H3
InChIKeyIRMBUGYHOUHGTK-UHFFFAOYSA-N
XLogP-1.40
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diamine;2-hydroxypropanoyl 4-aminobutanoate
CID 174737474
(2-aminoacetyl) 2-hydroxypropanoate
CID 87499262
(2-aminoacetyl) 2-hydroxypropanoate;copper
CID 87635817
CID 87243127
CID 87243127
2-hydroxypropanoyl dodecanoate;zinc
CID 174374656
2-hydroxypropanoyl octadecanoate;hydrate
CID 172849458
CID 172741871
CID 172741871
CID 172853270
CID 172853270
sodium;hydride;2-hydroxypropanoyl hexanoate
CID 173099387
bis(2-aminopropanoyl) butanedioate
CID 90109701
(2S)-2-amino-5-(2-hydroxypropanoyloxy)-5-oxopentanoic acid;chromium
CID 174924708
tris(2-hydroxypropanoyl) 2-hydroxypropane-1,2,3-tricarboperoxoate
CID 141409708

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate?
The IUPAC name of 2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate (CID 154267844) is 2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate.
What is the SMILES notation for 2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate?
The canonical SMILES for 2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate is CC(O)C(=O)OOC(=O)CCC(=O)OC(=O)C(C)O.
What is the InChIKey of 2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate?
The InChIKey is IRMBUGYHOUHGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O9/c1-5(11)9(15)17-7(13)3-4-8(14)18-19-10(16)6(2)12/h5-6,11-12H,3-4H2,1-2H3.
What are the key properties of 2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate?
2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate has a molecular weight of 278.21 g/mol, XLogP of -1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate is sourced from PubChem (CID 154267844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).