ISDA: 8JMO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: E7J

IUPAC Name: 4-(4-oxidanylbutoxycarbonyl)benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H14 O5

Molecular weight: 238.237

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-(4-oxidanylbutoxycarbonyl)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H14O5/c13-7-1-2-8-17-12(16)10-5-3-9(4-6-10)11(14)15/h3-6,13H,1-2,7-8H2,(H,14,15)
InChIKey	InChI	1.06	QOBMQTZOKFYGNH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCCCOC(=O)c1ccc(cc1)C(O)=O
SMILES	CACTVS	3.385	OCCCCOC(=O)c1ccc(cc1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)O)C(=O)OCCCCO
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C(=O)O)C(=O)OCCCCO

Chemical Database Mapping