ISDA: 184L

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: I4B

IUPAC Name: ISOBUTYLBENZENE

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: C10 H14

Molecular weight: 134.218

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(2-methylpropyl)benzene
OpenEye OEToolkits	1.5.0	2-methylpropylbenzene

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	c1ccccc1CC(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)Cc1ccccc1
SMILES	CACTVS	3.341	CC(C)Cc1ccccc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)Cc1ccccc1
SMILES	OpenEye OEToolkits	1.5.0	CC(C)Cc1ccccc1
InChI	InChI	1.03	InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey	InChI	1.03	KXUHSQYYJYAXGZ-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	10870
ChEBI	43261
ZINC	ZINC000001615327
SureChEMBL	SCHEMBL57393