butane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)

C16H38O9 — CID 157210368

IUPACbutane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
SMILESCCC(CO)(CO)CO.CCC(CO)(CO)CO.OCCC(O)CO
InChIInChI=1S/2C6H14O3.C4H10O3/c2*1-2-6(3-7,4-8)5-9;5-2-1-4(7)3-6/h2*7-9H,2-5H2,1H3;4-7H,1-3H2
InChIKeyARUZVZOPDLOPNN-UHFFFAOYSA-N
MW374.47 g/mol
LogP-2.56
Rot. Bonds11

About butane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)

butane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol) (PubChem CID 157210368) has the molecular formula C16H38O9 and a molecular weight of 374.47 g/mol. Its IUPAC name is butane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol).

Molecular Properties

Compound Namebutane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
PubChem CID157210368
Molecular FormulaC16H38O9
Molecular Weight374.47 g/mol
Exact Mass374.25
IUPAC Namebutane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
SMILESCCC(CO)(CO)CO.CCC(CO)(CO)CO.OCCC(O)CO
InChIInChI=1S/2C6H14O3.C4H10O3/c2*1-2-6(3-7,4-8)5-9;5-2-1-4(7)3-6/h2*7-9H,2-5H2,1H3;4-7H,1-3H2
InChIKeyARUZVZOPDLOPNN-UHFFFAOYSA-N
XLogP-2.56
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 5-2.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of butane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)?
The IUPAC name of butane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol) (CID 157210368) is butane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol).
What is the SMILES notation for butane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)?
The canonical SMILES for butane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol) is CCC(CO)(CO)CO.CCC(CO)(CO)CO.OCCC(O)CO.
What is the InChIKey of butane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)?
The InChIKey is ARUZVZOPDLOPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14O3.C4H10O3/c2*1-2-6(3-7,4-8)5-9;5-2-1-4(7)3-6/h2*7-9H,2-5H2,1H3;4-7H,1-3H2.
What are the key properties of butane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)?
butane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol) has a molecular weight of 374.47 g/mol, XLogP of -2.56, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2,4-triol;bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol) is sourced from PubChem (CID 157210368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).