propane-1,2,3-triol;propan-2-ol;acetate

C8H19O6- — CID 22641262

IUPACpropane-1,2,3-triol;propan-2-ol;acetate
SMILESCC(=O)[O-].CC(C)O.OCC(O)CO
InChIInChI=1S/C3H8O3.C3H8O.C2H4O2/c4-1-3(6)2-5;1-3(2)4;1-2(3)4/h3-6H,1-2H2;3-4H,1-2H3;1H3,(H,3,4)/p-1
InChIKeyBQDUNTQHKPDQFS-UHFFFAOYSA-M
MW211.23 g/mol
LogP-2.52
Rot. Bonds2

About propane-1,2,3-triol;propan-2-ol;acetate

propane-1,2,3-triol;propan-2-ol;acetate (PubChem CID 22641262) has the molecular formula C8H19O6- and a molecular weight of 211.23 g/mol. Its IUPAC name is propane-1,2,3-triol;propan-2-ol;acetate.

Molecular Properties

Compound Namepropane-1,2,3-triol;propan-2-ol;acetate
PubChem CID22641262
Molecular FormulaC8H19O6-
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Namepropane-1,2,3-triol;propan-2-ol;acetate
SMILESCC(=O)[O-].CC(C)O.OCC(O)CO
InChIInChI=1S/C3H8O3.C3H8O.C2H4O2/c4-1-3(6)2-5;1-3(2)4;1-2(3)4/h3-6H,1-2H2;3-4H,1-2H3;1H3,(H,3,4)/p-1
InChIKeyBQDUNTQHKPDQFS-UHFFFAOYSA-M
XLogP-2.52
TPSA121.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 5-2.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 88844727
propane-1,2,3-triol;propan-2-ol;hydrochloride
CID 174488065
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sodium;propane-1,2-diol;acetate;trihydrate
CID 173192120
butanoate;bis(propane-1,2,3-triol)
CID 19376075
acetic acid;propane-1,2,3-triol;propan-2-one
CID 158983887
2,3-dihydroxypropyl(dimethyl)sulfanium acetate
CID 130145116
acetic acid;ethane-1,2-diol;propane-1,2,3-triol
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Frequently Asked Questions

What is the IUPAC name of propane-1,2,3-triol;propan-2-ol;acetate?
The IUPAC name of propane-1,2,3-triol;propan-2-ol;acetate (CID 22641262) is propane-1,2,3-triol;propan-2-ol;acetate.
What is the SMILES notation for propane-1,2,3-triol;propan-2-ol;acetate?
The canonical SMILES for propane-1,2,3-triol;propan-2-ol;acetate is CC(=O)[O-].CC(C)O.OCC(O)CO.
What is the InChIKey of propane-1,2,3-triol;propan-2-ol;acetate?
The InChIKey is BQDUNTQHKPDQFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O3.C3H8O.C2H4O2/c4-1-3(6)2-5;1-3(2)4;1-2(3)4/h3-6H,1-2H2;3-4H,1-2H3;1H3,(H,3,4)/p-1.
What are the key properties of propane-1,2,3-triol;propan-2-ol;acetate?
propane-1,2,3-triol;propan-2-ol;acetate has a molecular weight of 211.23 g/mol, XLogP of -2.52, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2,3-triol;propan-2-ol;acetate is sourced from PubChem (CID 22641262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).