Structural Complex
Chemical ID: A1C6S
IUPAC Name: (2Z)-4-hydroxypenta-2,4-dienal
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C5 H6 O2
Molecular weight: 98.100
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 1
Rotatable Bonds: 3
Heavy Atoms: 7
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2Z)-4-hydroxypenta-2,4-dienal
OpenEye OEToolkits 3.1.0.0 (2~{Z})-4-oxidanylpenta-2,4-dienal
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 C=C(O)/C=C\C=O
InChI InChI 1.06 InChI=1S/C5H6O2/c1-5(7)3-2-4-6/h2-4,7H,1H2/b3-2-
InChIKey InChI 1.06 NWHPNPYFSMOLIQ-IHWYPQMZSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=C)\C=C/C=O
SMILES CACTVS 3.385 OC(=C)C=CC=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C=C(/C=C\C=O)O
SMILES OpenEye OEToolkits 3.1.0.0 C=C(C=CC=O)O
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