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

C13H28O6 — CID 3024890

IUPAC2-ethyl-2-[[2-(hydroxymethoxymethyl)-2-(hydroxymethyl)butoxy]methyl]propane-1,3-diol
SMILESCCC(CO)(CO)COCC(CC)(CO)COCO
InChIInChI=1S/C13H28O6/c1-3-12(5-14,6-15)8-18-9-13(4-2,7-16)10-19-11-17/h14-17H,3-11H2,1-2H3
InChIKeyPEEHVRSXZAMXJF-UHFFFAOYSA-N
MW280.36 g/mol
LogP-0.26
Rot. Bonds12

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

2-ethyl-2-[[2-(hydroxymethoxymethyl)-2-(hydroxymethyl)butoxy]methyl]propane-1,3-diol (PubChem CID 3024890) has the molecular formula C13H28O6 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-ethyl-2-[[2-(hydroxymethoxymethyl)-2-(hydroxymethyl)butoxy]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[[2-(hydroxymethoxymethyl)-2-(hydroxymethyl)butoxy]methyl]propane-1,3-diol
PubChem CID3024890
Molecular FormulaC13H28O6
Molecular Weight280.36 g/mol
Exact Mass280.19
IUPAC Name2-ethyl-2-[[2-(hydroxymethoxymethyl)-2-(hydroxymethyl)butoxy]methyl]propane-1,3-diol
SMILESCCC(CO)(CO)COCC(CC)(CO)COCO
InChIInChI=1S/C13H28O6/c1-3-12(5-14,6-15)8-18-9-13(4-2,7-16)10-19-11-17/h14-17H,3-11H2,1-2H3
InChIKeyPEEHVRSXZAMXJF-UHFFFAOYSA-N
XLogP-0.26
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[2-(hydroxymethoxymethyl)-2-(hydroxymethyl)butoxy]methyl]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[[2-(hydroxymethoxymethyl)-2-(hydroxymethyl)butoxy]methyl]propane-1,3-diol (CID 3024890) is 2-ethyl-2-[[2-(hydroxymethoxymethyl)-2-(hydroxymethyl)butoxy]methyl]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[[2-(hydroxymethoxymethyl)-2-(hydroxymethyl)butoxy]methyl]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[[2-(hydroxymethoxymethyl)-2-(hydroxymethyl)butoxy]methyl]propane-1,3-diol is CCC(CO)(CO)COCC(CC)(CO)COCO.
What is the InChIKey of 2-ethyl-2-[[2-(hydroxymethoxymethyl)-2-(hydroxymethyl)butoxy]methyl]propane-1,3-diol?
The InChIKey is PEEHVRSXZAMXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O6/c1-3-12(5-14,6-15)8-18-9-13(4-2,7-16)10-19-11-17/h14-17H,3-11H2,1-2H3.
What are the key properties of 2-ethyl-2-[[2-(hydroxymethoxymethyl)-2-(hydroxymethyl)butoxy]methyl]propane-1,3-diol?
2-ethyl-2-[[2-(hydroxymethoxymethyl)-2-(hydroxymethyl)butoxy]methyl]propane-1,3-diol has a molecular weight of 280.36 g/mol, XLogP of -0.26, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[2-(hydroxymethoxymethyl)-2-(hydroxymethyl)butoxy]methyl]propane-1,3-diol is sourced from PubChem (CID 3024890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).