ethyl 3,3-dihydroxy-2-oxopropanoate

C5H8O5 — CID 3071714

IUPACethyl 3,3-dihydroxy-2-oxopropanoate
SMILESCCOC(=O)C(=O)C(O)O
InChIInChI=1S/C5H8O5/c1-2-10-5(9)3(6)4(7)8/h4,7-8H,2H2,1H3
InChIKeyXSQBUSBHZUKJFU-UHFFFAOYSA-N
MW148.11 g/mol
LogP-1.57
Rot. Bonds3

About ethyl 3,3-dihydroxy-2-oxopropanoate

ethyl 3,3-dihydroxy-2-oxopropanoate (PubChem CID 3071714) has the molecular formula C5H8O5 and a molecular weight of 148.11 g/mol. Its IUPAC name is ethyl 3,3-dihydroxy-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3,3-dihydroxy-2-oxopropanoate
PubChem CID3071714
Molecular FormulaC5H8O5
Molecular Weight148.11 g/mol
Exact Mass148.04
IUPAC Nameethyl 3,3-dihydroxy-2-oxopropanoate
SMILESCCOC(=O)C(=O)C(O)O
InChIInChI=1S/C5H8O5/c1-2-10-5(9)3(6)4(7)8/h4,7-8H,2H2,1H3
InChIKeyXSQBUSBHZUKJFU-UHFFFAOYSA-N
XLogP-1.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 3,3-dihydroxy-2-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dihydroxy-2-oxopropanoate?
The IUPAC name of ethyl 3,3-dihydroxy-2-oxopropanoate (CID 3071714) is ethyl 3,3-dihydroxy-2-oxopropanoate.
What is the SMILES notation for ethyl 3,3-dihydroxy-2-oxopropanoate?
The canonical SMILES for ethyl 3,3-dihydroxy-2-oxopropanoate is CCOC(=O)C(=O)C(O)O.
What is the InChIKey of ethyl 3,3-dihydroxy-2-oxopropanoate?
The InChIKey is XSQBUSBHZUKJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5/c1-2-10-5(9)3(6)4(7)8/h4,7-8H,2H2,1H3.
What are the key properties of ethyl 3,3-dihydroxy-2-oxopropanoate?
ethyl 3,3-dihydroxy-2-oxopropanoate has a molecular weight of 148.11 g/mol, XLogP of -1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dihydroxy-2-oxopropanoate is sourced from PubChem (CID 3071714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).