ISDA: 27RD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MHQ

IUPAC Name: 2,5-di-isopropylphenol

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 H18 O

Molecular weight: 178.271

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,5-di(propan-2-yl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H18O/c1-8(2)10-5-6-11(9(3)4)12(13)7-10/h5-9,13H,1-4H3
InChIKey	InChI	1.06	VFNUNYPYULIJSN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccc(C(C)C)c(O)c1
SMILES	CACTVS	3.385	CC(C)c1ccc(C(C)C)c(O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1ccc(c(c1)O)C(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1ccc(c(c1)O)C(C)C