ISDA: 4NNT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 76D

IUPAC Name: 2,4,6-tri(propan-2-yl)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: C16 H24 O2

Molecular weight: 248.361

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2,4,6-tri(propan-2-yl)benzoic acid
OpenEye OEToolkits	1.7.6	2,4,6-tri(propan-2-yl)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI	InChI	1.03	InChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18)
InChIKey	InChI	1.03	ULVHAZFBJJXIDO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1cc(C(C)C)c(C(O)=O)c(c1)C(C)C
SMILES	CACTVS	3.385	CC(C)c1cc(C(C)C)c(C(O)=O)c(c1)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)c1cc(c(c(c1)C(C)C)C(=O)O)C(C)C
SMILES	OpenEye OEToolkits	1.7.6	CC(C)c1cc(c(c(c1)C(C)C)C(=O)O)C(C)C

Chemical Database Mapping