3-oxopropyl 2-hydroxypropanoate

C6H10O4 — CID 154189080

IUPAC3-oxopropyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OCCC=O
InChIInChI=1S/C6H10O4/c1-5(8)6(9)10-4-2-3-7/h3,5,8H,2,4H2,1H3
InChIKeyYLUDQNIDRAFIBH-UHFFFAOYSA-N
MW146.14 g/mol
LogP-0.50
Rot. Bonds4

About 3-oxopropyl 2-hydroxypropanoate

3-oxopropyl 2-hydroxypropanoate (PubChem CID 154189080) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is 3-oxopropyl 2-hydroxypropanoate.

Molecular Properties

Compound Name3-oxopropyl 2-hydroxypropanoate
PubChem CID154189080
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name3-oxopropyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OCCC=O
InChIInChI=1S/C6H10O4/c1-5(8)6(9)10-4-2-3-7/h3,5,8H,2,4H2,1H3
InChIKeyYLUDQNIDRAFIBH-UHFFFAOYSA-N
XLogP-0.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxopropyl 2-hydroxypropanoate?
The IUPAC name of 3-oxopropyl 2-hydroxypropanoate (CID 154189080) is 3-oxopropyl 2-hydroxypropanoate.
What is the SMILES notation for 3-oxopropyl 2-hydroxypropanoate?
The canonical SMILES for 3-oxopropyl 2-hydroxypropanoate is CC(O)C(=O)OCCC=O.
What is the InChIKey of 3-oxopropyl 2-hydroxypropanoate?
The InChIKey is YLUDQNIDRAFIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-5(8)6(9)10-4-2-3-7/h3,5,8H,2,4H2,1H3.
What are the key properties of 3-oxopropyl 2-hydroxypropanoate?
3-oxopropyl 2-hydroxypropanoate has a molecular weight of 146.14 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopropyl 2-hydroxypropanoate is sourced from PubChem (CID 154189080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).