2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol

C15H32O4 — CID 20554571

IUPAC2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol
SMILESCCCCC(CC)(CO)COCC(CC)(CO)CO
InChIInChI=1S/C15H32O4/c1-4-7-8-14(5-2,9-16)12-19-13-15(6-3,10-17)11-18/h16-18H,4-13H2,1-3H3
InChIKeyOKZDVNXLXCIHDX-UHFFFAOYSA-N
MW276.42 g/mol
LogP1.96
Rot. Bonds12

About 2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol

2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol (PubChem CID 20554571) has the molecular formula C15H32O4 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol
PubChem CID20554571
Molecular FormulaC15H32O4
Molecular Weight276.42 g/mol
Exact Mass276.23
IUPAC Name2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol
SMILESCCCCC(CC)(CO)COCC(CC)(CO)CO
InChIInChI=1S/C15H32O4/c1-4-7-8-14(5-2,9-16)12-19-13-15(6-3,10-17)11-18/h16-18H,4-13H2,1-3H3
InChIKeyOKZDVNXLXCIHDX-UHFFFAOYSA-N
XLogP1.96
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol (CID 20554571) is 2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol is CCCCC(CC)(CO)COCC(CC)(CO)CO.
What is the InChIKey of 2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol?
The InChIKey is OKZDVNXLXCIHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O4/c1-4-7-8-14(5-2,9-16)12-19-13-15(6-3,10-17)11-18/h16-18H,4-13H2,1-3H3.
What are the key properties of 2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol?
2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol has a molecular weight of 276.42 g/mol, XLogP of 1.96, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[2-ethyl-2-(hydroxymethyl)hexoxy]methyl]propane-1,3-diol is sourced from PubChem (CID 20554571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).