2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol

C11H20O4 — CID 118000518

IUPAC2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol
SMILESC/C=C/OCC(CO)(CO)CO/C=C/C
InChIInChI=1S/C11H20O4/c1-3-5-14-9-11(7-12,8-13)10-15-6-4-2/h3-6,12-13H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyALMHBICRTBXROA-GGWOSOGESA-N
MW216.28 g/mol
LogP1.06
Rot. Bonds8

About 2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol

2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol (PubChem CID 118000518) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol
PubChem CID118000518
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol
SMILESC/C=C/OCC(CO)(CO)CO/C=C/C
InChIInChI=1S/C11H20O4/c1-3-5-14-9-11(7-12,8-13)10-15-6-4-2/h3-6,12-13H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyALMHBICRTBXROA-GGWOSOGESA-N
XLogP1.06
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol?
The IUPAC name of 2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol (CID 118000518) is 2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol.
What is the SMILES notation for 2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol?
The canonical SMILES for 2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol is C/C=C/OCC(CO)(CO)CO/C=C/C.
What is the InChIKey of 2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol?
The InChIKey is ALMHBICRTBXROA-GGWOSOGESA-N. The full InChI is InChI=1S/C11H20O4/c1-3-5-14-9-11(7-12,8-13)10-15-6-4-2/h3-6,12-13H,7-10H2,1-2H3/b5-3+,6-4+.
What are the key properties of 2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol?
2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol has a molecular weight of 216.28 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol is sourced from PubChem (CID 118000518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).