ethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate

C11H18O7 — CID 87764890

IUPACethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C)(OC(=O)C(C)O)C(=O)C(C)O
InChIInChI=1S/C11H18O7/c1-5-17-10(16)11(4,8(14)6(2)12)18-9(15)7(3)13/h6-7,12-13H,5H2,1-4H3
InChIKeyWBHWBRQMFMLRLV-UHFFFAOYSA-N
MW262.26 g/mol
LogP-0.82
Rot. Bonds6

About ethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate

ethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate (PubChem CID 87764890) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate
PubChem CID87764890
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Nameethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C)(OC(=O)C(C)O)C(=O)C(C)O
InChIInChI=1S/C11H18O7/c1-5-17-10(16)11(4,8(14)6(2)12)18-9(15)7(3)13/h6-7,12-13H,5H2,1-4H3
InChIKeyWBHWBRQMFMLRLV-UHFFFAOYSA-N
XLogP-0.82
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
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 ethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate?
The IUPAC name of ethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate (CID 87764890) is ethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate.
What is the SMILES notation for ethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate?
The canonical SMILES for ethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate is CCOC(=O)C(C)(OC(=O)C(C)O)C(=O)C(C)O.
What is the InChIKey of ethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate?
The InChIKey is WBHWBRQMFMLRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O7/c1-5-17-10(16)11(4,8(14)6(2)12)18-9(15)7(3)13/h6-7,12-13H,5H2,1-4H3.
What are the key properties of ethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate?
ethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate has a molecular weight of 262.26 g/mol, XLogP of -0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-(2-hydroxypropanoyloxy)-2-methyl-3-oxopentanoate is sourced from PubChem (CID 87764890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).