ISDA: 5HZG

6OM

Structural Complex

Chemical ID: 6OM

IUPAC Name: (2Z)-2-methylbut-2-ene-1,4-diol

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C5 H10 O2

Molecular weight: 102.132

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 7

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2Z)-2-methylbut-2-ene-1,4-diol
OpenEye OEToolkits	2.0.4	(~{Z})-2-methylbut-2-ene-1,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(/CO)(=C/CO)C
InChI	InChI	1.03	InChI=1S/C5H10O2/c1-5(4-7)2-3-6/h2,6-7H,3-4H2,1H3/b5-2-
InChIKey	InChI	1.03	FLXLJBCLEUWWCG-DJWKRKHSSA-N
SMILES_CANONICAL	CACTVS	3.385	C/C(CO)=C/CO
SMILES	CACTVS	3.385	CC(CO)=CCO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	C/C(=C/CO)/CO
SMILES	OpenEye OEToolkits	2.0.4	CC(=CCO)CO

Chemical Database Mapping

Database	Reference ID
PubChem	12778451
SureChEMBL	8082421