2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

C14H28O8 — CID 71606794

IUPAC2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)COC/C=C/COCC(CO)(CO)CO
InChIInChI=1S/C14H28O8/c15-5-13(6-16,7-17)11-21-3-1-2-4-22-12-14(8-18,9-19)10-20/h1-2,15-20H,3-12H2/b2-1+
InChIKeyQEDZAVBFXBHMPO-OWOJBTEDSA-N
MW324.37 g/mol
LogP-2.50
Rot. Bonds14

About 2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 71606794) has the molecular formula C14H28O8 and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID71606794
Molecular FormulaC14H28O8
Molecular Weight324.37 g/mol
Exact Mass324.18
IUPAC Name2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)COC/C=C/COCC(CO)(CO)CO
InChIInChI=1S/C14H28O8/c15-5-13(6-16,7-17)11-21-3-1-2-4-22-12-14(8-18,9-19)10-20/h1-2,15-20H,3-12H2/b2-1+
InChIKeyQEDZAVBFXBHMPO-OWOJBTEDSA-N
XLogP-2.50
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.37
LogP ≤ 5-2.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 71606794) is 2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)COC/C=C/COCC(CO)(CO)CO.
What is the InChIKey of 2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is QEDZAVBFXBHMPO-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H28O8/c15-5-13(6-16,7-17)11-21-3-1-2-4-22-12-14(8-18,9-19)10-20/h1-2,15-20H,3-12H2/b2-1+.
What are the key properties of 2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 324.37 g/mol, XLogP of -2.50, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]but-2-enoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 71606794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).