ISDA: 9PRP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CKR

IUPAC Name: 5-(cyclopentyloxy)benzene-1,3-diol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(OC2CCCC2)cc1

InChI: InChI=1S/C11H14O/c1-2-6-10(7-3-1)12-11-8-4-5-9-11/h1-3,6-7,11H,4-5,8-9H2

InChI Key: NNKOHFRNPSBBQP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H14 O3

Molecular weight: 194.227

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-(cyclopentyloxy)benzene-1,3-diol
OpenEye OEToolkits	3.1.0.0	5-cyclopentyloxybenzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1cc(cc(O)c1)OC1CCCC1
InChI	InChI	1.06	InChI=1S/C11H14O3/c12-8-5-9(13)7-11(6-8)14-10-3-1-2-4-10/h5-7,10,12-13H,1-4H2
InChIKey	InChI	1.06	JPASSAFNIXYWFS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(O)cc(OC2CCCC2)c1
SMILES	CACTVS	3.385	Oc1cc(O)cc(OC2CCCC2)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(cc(cc1O)OC2CCCC2)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(cc(cc1O)OC2CCCC2)O