1,3-PROPANEDIOL, 2,2-BIS(HYDROXYMETHYL)-, ALLYL ETHER

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key MMBRVADMHOWYDK-UHFFFAOYSA-N
Smiles OCC(CO)(CO)CO.C=CCOCC=C
InChI
InChI=1/C6H10O.C5H12O4/c1-3-5-7-6-4-2;6-1-5(2-7,3-8)4-9/h3-4H,1-2,5-6H2;6-9H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22O5
Molecular Weight 234.15
AlogP -0.68
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 90.15
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 91648-24-7
NORMAN SUSDAT
CONTENTS