2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol)

C12H30O9 — CID 21467754

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol)
SMILESCCC(CO)(CO)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C6H14O3.2C3H8O3/c1-2-6(3-7,4-8)5-9;2*4-1-3(6)2-5/h7-9H,2-5H2,1H3;2*3-6H,1-2H2
InChIKeyIZLFHMOZOWMKBO-UHFFFAOYSA-N
MW318.36 g/mol
LogP-3.98
Rot. Bonds8

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol)

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol) (PubChem CID 21467754) has the molecular formula C12H30O9 and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol).

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol)
PubChem CID21467754
Molecular FormulaC12H30O9
Molecular Weight318.36 g/mol
Exact Mass318.19
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol)
SMILESCCC(CO)(CO)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C6H14O3.2C3H8O3/c1-2-6(3-7,4-8)5-9;2*4-1-3(6)2-5/h7-9H,2-5H2,1H3;2*3-6H,1-2H2
InChIKeyIZLFHMOZOWMKBO-UHFFFAOYSA-N
XLogP-3.98
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.36
LogP ≤ 5-3.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol)?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol) (CID 21467754) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol).
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol)?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol) is CCC(CO)(CO)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol)?
The InChIKey is IZLFHMOZOWMKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.2C3H8O3/c1-2-6(3-7,4-8)5-9;2*4-1-3(6)2-5/h7-9H,2-5H2,1H3;2*3-6H,1-2H2.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol)?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol) has a molecular weight of 318.36 g/mol, XLogP of -3.98, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(propane-1,2,3-triol) is sourced from PubChem (CID 21467754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).