ISDA: 9WG4

Structural Complex

Chemical ID: A1MBN

IUPAC Name: (3~{R})-3-methyl-3-oxidanyl-hexanoic acid

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C7 H14 O3

Molecular weight: 146.184

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{R})-3-methyl-3-oxidanyl-hexanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C7H14O3/c1-3-4-7(2,10)5-6(8)9/h10H,3-5H2,1-2H3,(H,8,9)/t7-/m1/s1
InChIKey	InChI	1.06	RGRNSTGIHROKJB-SSDOTTSWSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC[C@@](C)(O)CC(O)=O
SMILES	CACTVS	3.385	CCC[C](C)(O)CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC[C@](C)(CC(=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCC(C)(CC(=O)O)O

Chemical Database Mapping