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

C9H22O5 — CID 18619039

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol
SMILESCC(O)CO.CCC(CO)(CO)CO
InChIInChI=1S/C6H14O3.C3H8O2/c1-2-6(3-7,4-8)5-9;1-3(5)2-4/h7-9H,2-5H2,1H3;3-5H,2H2,1H3
InChIKeyLBOWDTAJSXKQTL-UHFFFAOYSA-N
MW210.27 g/mol
LogP-1.28
Rot. Bonds5

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

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol (PubChem CID 18619039) has the molecular formula C9H22O5 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol
PubChem CID18619039
Molecular FormulaC9H22O5
Molecular Weight210.27 g/mol
Exact Mass210.15
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol
SMILESCC(O)CO.CCC(CO)(CO)CO
InChIInChI=1S/C6H14O3.C3H8O2/c1-2-6(3-7,4-8)5-9;1-3(5)2-4/h7-9H,2-5H2,1H3;3-5H,2H2,1H3
InChIKeyLBOWDTAJSXKQTL-UHFFFAOYSA-N
XLogP-1.28
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 5-1.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol (CID 18619039) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol is CC(O)CO.CCC(CO)(CO)CO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol?
The InChIKey is LBOWDTAJSXKQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C3H8O2/c1-2-6(3-7,4-8)5-9;1-3(5)2-4/h7-9H,2-5H2,1H3;3-5H,2H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol has a molecular weight of 210.27 g/mol, XLogP of -1.28, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane-1,2-diol is sourced from PubChem (CID 18619039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).