Structural Complex
Chemical ID: A1IVY
IUPAC Name: Pentaerythritol ethoxylate (15/4 EO/OH)
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C13 H28 O8
Molecular weight: 312.357
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 4
Rotatable Bonds: 20
Heavy Atoms: 21
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[3-(2-hydroxyethyloxy)-2,2-bis(2-hydroxyethyloxymethyl)propoxy]ethanol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C13H28O8/c14-1-5-18-9-13(10-19-6-2-15,11-20-7-3-16)12-21-8-4-17/h14-17H,1-12H2
InChIKey InChI 1.06 RRQXXKCYECDESZ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OCCOCC(COCCO)(COCCO)COCCO
SMILES CACTVS 3.385 OCCOCC(COCCO)(COCCO)COCCO
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C(COCC(COCCO)(COCCO)COCCO)O
SMILES OpenEye OEToolkits 2.0.7 C(COCC(COCCO)(COCCO)COCCO)O
Chemical Database Mapping
Database Reference ID
PubChem 23391637
ZINC ZINC000087528314
SureChEMBL SCHEMBL75556
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