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

C15H36O9 — CID 157334735

IUPACbis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);propane-1,2,3-triol
SMILESCCC(CO)(CO)CO.CCC(CO)(CO)CO.OCC(O)CO
InChIInChI=1S/2C6H14O3.C3H8O3/c2*1-2-6(3-7,4-8)5-9;4-1-3(6)2-5/h2*7-9H,2-5H2,1H3;3-6H,1-2H2
InChIKeyBFSACTHVTBGAQE-UHFFFAOYSA-N
MW360.44 g/mol
LogP-2.95
Rot. Bonds10

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

bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);propane-1,2,3-triol (PubChem CID 157334735) has the molecular formula C15H36O9 and a molecular weight of 360.44 g/mol. Its IUPAC name is bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);propane-1,2,3-triol.

Molecular Properties

Compound Namebis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);propane-1,2,3-triol
PubChem CID157334735
Molecular FormulaC15H36O9
Molecular Weight360.44 g/mol
Exact Mass360.24
IUPAC Namebis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);propane-1,2,3-triol
SMILESCCC(CO)(CO)CO.CCC(CO)(CO)CO.OCC(O)CO
InChIInChI=1S/2C6H14O3.C3H8O3/c2*1-2-6(3-7,4-8)5-9;4-1-3(6)2-5/h2*7-9H,2-5H2,1H3;3-6H,1-2H2
InChIKeyBFSACTHVTBGAQE-UHFFFAOYSA-N
XLogP-2.95
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 5-2.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);propane-1,2,3-triol?
The IUPAC name of bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);propane-1,2,3-triol (CID 157334735) is bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);propane-1,2,3-triol.
What is the SMILES notation for bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);propane-1,2,3-triol?
The canonical SMILES for bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);propane-1,2,3-triol is CCC(CO)(CO)CO.CCC(CO)(CO)CO.OCC(O)CO.
What is the InChIKey of bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);propane-1,2,3-triol?
The InChIKey is BFSACTHVTBGAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14O3.C3H8O3/c2*1-2-6(3-7,4-8)5-9;4-1-3(6)2-5/h2*7-9H,2-5H2,1H3;3-6H,1-2H2.
What are the key properties of bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);propane-1,2,3-triol?
bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);propane-1,2,3-triol has a molecular weight of 360.44 g/mol, XLogP of -2.95, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol);propane-1,2,3-triol is sourced from PubChem (CID 157334735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).