2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate

C9H14O7 — CID 23504967

IUPAC2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
SMILESCC(O)C(=O)OC(=O)C(C)(O)C(=O)C(C)O
InChIInChI=1S/C9H14O7/c1-4(10)6(12)9(3,15)8(14)16-7(13)5(2)11/h4-5,10-11,15H,1-3H3
InChIKeyACOTYEBWWURHFR-UHFFFAOYSA-N
MW234.20 g/mol
LogP-1.86
Rot. Bonds4

About 2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate

2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate (PubChem CID 23504967) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is 2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Name2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
PubChem CID23504967
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
SMILESCC(O)C(=O)OC(=O)C(C)(O)C(=O)C(C)O
InChIInChI=1S/C9H14O7/c1-4(10)6(12)9(3,15)8(14)16-7(13)5(2)11/h4-5,10-11,15H,1-3H3
InChIKeyACOTYEBWWURHFR-UHFFFAOYSA-N
XLogP-1.86
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The IUPAC name of 2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate (CID 23504967) is 2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate.
What is the SMILES notation for 2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The canonical SMILES for 2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate is CC(O)C(=O)OC(=O)C(C)(O)C(=O)C(C)O.
What is the InChIKey of 2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
The InChIKey is ACOTYEBWWURHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O7/c1-4(10)6(12)9(3,15)8(14)16-7(13)5(2)11/h4-5,10-11,15H,1-3H3.
What are the key properties of 2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate?
2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate has a molecular weight of 234.20 g/mol, XLogP of -1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropanoyl 2,4-dihydroxy-2-methyl-3-oxopentanoate is sourced from PubChem (CID 23504967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).