ISDA: 6DXH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HH4

IUPAC Name: 4-(4-tert-butylphenyl)-4-oxobutanoic 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: C14 H18 O3

Molecular weight: 234.291

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-(4-tert-butylphenyl)-4-oxobutanoic acid
OpenEye OEToolkits	2.0.6	4-(4-~{tert}-butylphenyl)-4-oxidanylidene-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(C(CCC(O)=O)=O)cc1)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKey	InChI	1.03	XJHBTHNAMOUNRQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1ccc(cc1)C(=O)CCC(O)=O
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1)C(=O)CCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)c1ccc(cc1)C(=O)CCC(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)c1ccc(cc1)C(=O)CCC(=O)O

Chemical Database Mapping