1,2-dihydroxypropyl 2-hydroxypropanoate

C6H12O5 — CID 54133333

IUPAC1,2-dihydroxypropyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OC(O)C(C)O
InChIInChI=1S/C6H12O5/c1-3(7)5(9)11-6(10)4(2)8/h3-5,7-9H,1-2H3
InChIKeyBVOLVFZAZZYECO-UHFFFAOYSA-N
MW164.16 g/mol
LogP-1.39
Rot. Bonds3

About 1,2-dihydroxypropyl 2-hydroxypropanoate

1,2-dihydroxypropyl 2-hydroxypropanoate (PubChem CID 54133333) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is 1,2-dihydroxypropyl 2-hydroxypropanoate.

Molecular Properties

Compound Name1,2-dihydroxypropyl 2-hydroxypropanoate
PubChem CID54133333
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Name1,2-dihydroxypropyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OC(O)C(C)O
InChIInChI=1S/C6H12O5/c1-3(7)5(9)11-6(10)4(2)8/h3-5,7-9H,1-2H3
InChIKeyBVOLVFZAZZYECO-UHFFFAOYSA-N
XLogP-1.39
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-dihydroxypropyl 2-hydroxypropanoate?
The IUPAC name of 1,2-dihydroxypropyl 2-hydroxypropanoate (CID 54133333) is 1,2-dihydroxypropyl 2-hydroxypropanoate.
What is the SMILES notation for 1,2-dihydroxypropyl 2-hydroxypropanoate?
The canonical SMILES for 1,2-dihydroxypropyl 2-hydroxypropanoate is CC(O)C(=O)OC(O)C(C)O.
What is the InChIKey of 1,2-dihydroxypropyl 2-hydroxypropanoate?
The InChIKey is BVOLVFZAZZYECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5/c1-3(7)5(9)11-6(10)4(2)8/h3-5,7-9H,1-2H3.
What are the key properties of 1,2-dihydroxypropyl 2-hydroxypropanoate?
1,2-dihydroxypropyl 2-hydroxypropanoate has a molecular weight of 164.16 g/mol, XLogP of -1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxypropyl 2-hydroxypropanoate is sourced from PubChem (CID 54133333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).