1,2,3-trihydroxypropyl 2-oxopropanoate

C6H10O6 — CID 22406361

IUPAC1,2,3-trihydroxypropyl 2-oxopropanoate
SMILESCC(=O)C(=O)OC(O)C(O)CO
InChIInChI=1S/C6H10O6/c1-3(8)5(10)12-6(11)4(9)2-7/h4,6-7,9,11H,2H2,1H3
InChIKeySYAPAXCIABVLKT-UHFFFAOYSA-N
MW178.14 g/mol
LogP-2.21
Rot. Bonds4

About 1,2,3-trihydroxypropyl 2-oxopropanoate

1,2,3-trihydroxypropyl 2-oxopropanoate (PubChem CID 22406361) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is 1,2,3-trihydroxypropyl 2-oxopropanoate.

Molecular Properties

Compound Name1,2,3-trihydroxypropyl 2-oxopropanoate
PubChem CID22406361
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Name1,2,3-trihydroxypropyl 2-oxopropanoate
SMILESCC(=O)C(=O)OC(O)C(O)CO
InChIInChI=1S/C6H10O6/c1-3(8)5(10)12-6(11)4(9)2-7/h4,6-7,9,11H,2H2,1H3
InChIKeySYAPAXCIABVLKT-UHFFFAOYSA-N
XLogP-2.21
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-2.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trihydroxypropyl 2-oxopropanoate?
The IUPAC name of 1,2,3-trihydroxypropyl 2-oxopropanoate (CID 22406361) is 1,2,3-trihydroxypropyl 2-oxopropanoate.
What is the SMILES notation for 1,2,3-trihydroxypropyl 2-oxopropanoate?
The canonical SMILES for 1,2,3-trihydroxypropyl 2-oxopropanoate is CC(=O)C(=O)OC(O)C(O)CO.
What is the InChIKey of 1,2,3-trihydroxypropyl 2-oxopropanoate?
The InChIKey is SYAPAXCIABVLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O6/c1-3(8)5(10)12-6(11)4(9)2-7/h4,6-7,9,11H,2H2,1H3.
What are the key properties of 1,2,3-trihydroxypropyl 2-oxopropanoate?
1,2,3-trihydroxypropyl 2-oxopropanoate has a molecular weight of 178.14 g/mol, XLogP of -2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trihydroxypropyl 2-oxopropanoate is sourced from PubChem (CID 22406361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).