tert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene

C217H401N9O7S2 — CID 161241945

IUPACtert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)C1=CCCC1.CC(C)(C)C1=CCCCC1.CC(C)(C)C1CCCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCN(c2ccccc2)CC1.CC(C)(C)N1CCOCC1.CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)N1Cc2ccccc2C1.CC(C)(C)OCc1ccccc1.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccsc1.CC(C)Oc1ccc(C(C)(C)C)cc1.CC(C)Oc1cccc(C(C)(C)C)c1.CC(C)Oc1ccccc1C(C)(C)C.CC1CCCCN1C(C)(C)C
InChIInChI=1S/C14H22N2.C13H19N.3C13H20O.C12H17N.C11H14O2.C11H16O.C10H21N.C10H18.C10H14.C9H13N.C9H19N.C9H18.C9H16.C8H17NO.C8H17N.2C8H12S.19CH4/c1-14(2,3)16-11-9-15(10-12-16)13-7-5-4-6-8-13;1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-10(2)14-12-8-6-11(7-9-12)13(3,4)5;1-10(2)14-12-8-6-7-11(9-12)13(3,4)5;1-10(2)14-12-9-7-6-8-11(12)13(3,4)5;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)12-9-10-7-5-4-6-8-10;1-9-7-5-6-8-11(9)10(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)10-7-5-4-6-8-10;2*1-9(2,3)8-6-4-5-7-8;1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)9-6-4-5-7-9;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;;;;;;;;;;;;;;;;;;;/h4-8H,9-12H2,1-3H3;4-7H,8-10H2,1-3H3;3*6-10H,1-5H3;4-7H,8-9H2,1-3H3;4-7H,1-3H3,(H,12,13);4-8H,9H2,1-3H3;9H,5-8H2,1-4H3;7H,4-6,8H2,1-3H3;4-8H,1-3H3;4-7H,1-3H3;4-8H2,1-3H3;8H,4-7H2,1-3H3;6H,4-5,7H2,1-3H3;4-7H2,1-3H3;4-7H2,1-3H3;2*4-6H,1-3H3;19*1H4
InChIKeyVACYZWVQNBIYFV-UHFFFAOYSA-N
MW3312.78 g/mol
LogP66.62
Rot. Bonds10

About tert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene

tert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene (PubChem CID 161241945) has the molecular formula C217H401N9O7S2 and a molecular weight of 3312.78 g/mol. Its IUPAC name is tert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene.

Molecular Properties

Compound Nametert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene
PubChem CID161241945
Molecular FormulaC217H401N9O7S2
Molecular Weight3312.78 g/mol
Exact Mass3310.07
IUPAC Nametert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)C1=CCCC1.CC(C)(C)C1=CCCCC1.CC(C)(C)C1CCCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCN(c2ccccc2)CC1.CC(C)(C)N1CCOCC1.CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)N1Cc2ccccc2C1.CC(C)(C)OCc1ccccc1.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccsc1.CC(C)Oc1ccc(C(C)(C)C)cc1.CC(C)Oc1cccc(C(C)(C)C)c1.CC(C)Oc1ccccc1C(C)(C)C.CC1CCCCN1C(C)(C)C
InChIInChI=1S/C14H22N2.C13H19N.3C13H20O.C12H17N.C11H14O2.C11H16O.C10H21N.C10H18.C10H14.C9H13N.C9H19N.C9H18.C9H16.C8H17NO.C8H17N.2C8H12S.19CH4/c1-14(2,3)16-11-9-15(10-12-16)13-7-5-4-6-8-13;1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-10(2)14-12-8-6-11(7-9-12)13(3,4)5;1-10(2)14-12-8-6-7-11(9-12)13(3,4)5;1-10(2)14-12-9-7-6-8-11(12)13(3,4)5;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)12-9-10-7-5-4-6-8-10;1-9-7-5-6-8-11(9)10(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)10-7-5-4-6-8-10;2*1-9(2,3)8-6-4-5-7-8;1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)9-6-4-5-7-9;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;;;;;;;;;;;;;;;;;;;/h4-8H,9-12H2,1-3H3;4-7H,8-10H2,1-3H3;3*6-10H,1-5H3;4-7H,8-9H2,1-3H3;4-7H,1-3H3,(H,12,13);4-8H,9H2,1-3H3;9H,5-8H2,1-4H3;7H,4-6,8H2,1-3H3;4-8H,1-3H3;4-7H,1-3H3;4-8H2,1-3H3;8H,4-7H2,1-3H3;6H,4-5,7H2,1-3H3;4-7H2,1-3H3;4-7H2,1-3H3;2*4-6H,1-3H3;19*1H4
InChIKeyVACYZWVQNBIYFV-UHFFFAOYSA-N
XLogP66.62
TPSA122.26 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003312.78
LogP ≤ 566.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene?
The IUPAC name of tert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene (CID 161241945) is tert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene.
What is the SMILES notation for tert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene?
The canonical SMILES for tert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)C1=CCCC1.CC(C)(C)C1=CCCCC1.CC(C)(C)C1CCCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCN(c2ccccc2)CC1.CC(C)(C)N1CCOCC1.CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)N1Cc2ccccc2C1.CC(C)(C)OCc1ccccc1.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccsc1.CC(C)Oc1ccc(C(C)(C)C)cc1.CC(C)Oc1cccc(C(C)(C)C)c1.CC(C)Oc1ccccc1C(C)(C)C.CC1CCCCN1C(C)(C)C.
What is the InChIKey of tert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene?
The InChIKey is VACYZWVQNBIYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2.C13H19N.3C13H20O.C12H17N.C11H14O2.C11H16O.C10H21N.C10H18.C10H14.C9H13N.C9H19N.C9H18.C9H16.C8H17NO.C8H17N.2C8H12S.19CH4/c1-14(2,3)16-11-9-15(10-12-16)13-7-5-4-6-8-13;1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-10(2)14-12-8-6-11(7-9-12)13(3,4)5;1-10(2)14-12-8-6-7-11(9-12)13(3,4)5;1-10(2)14-12-9-7-6-8-11(12)13(3,4)5;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)12-9-10-7-5-4-6-8-10;1-9-7-5-6-8-11(9)10(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)10-7-5-4-6-8-10;2*1-9(2,3)8-6-4-5-7-8;1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)9-6-4-5-7-9;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;;;;;;;;;;;;;;;;;;;/h4-8H,9-12H2,1-3H3;4-7H,8-10H2,1-3H3;3*6-10H,1-5H3;4-7H,8-9H2,1-3H3;4-7H,1-3H3,(H,12,13);4-8H,9H2,1-3H3;9H,5-8H2,1-4H3;7H,4-6,8H2,1-3H3;4-8H,1-3H3;4-7H,1-3H3;4-8H2,1-3H3;8H,4-7H2,1-3H3;6H,4-5,7H2,1-3H3;4-7H2,1-3H3;4-7H2,1-3H3;2*4-6H,1-3H3;19*1H4.
What are the key properties of tert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene?
tert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene has a molecular weight of 3312.78 g/mol, XLogP of 66.62, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;4-tert-butylbenzoic acid;1-tert-butylcyclohexene;tert-butylcyclopentane;1-tert-butylcyclopentene;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butyl-2-methylpiperidine;4-tert-butylmorpholine;1-tert-butyl-4-phenylpiperazine;1-tert-butylpiperidine;1-tert-butyl-2-propan-2-yloxybenzene;1-tert-butyl-3-propan-2-yloxybenzene;1-tert-butyl-4-propan-2-yloxybenzene;3-tert-butylpyridine;1-tert-butylpyrrolidine;2-tert-butylthiophene;3-tert-butylthiophene;methane;(2-methylpropan-2-yl)oxymethylbenzene is sourced from PubChem (CID 161241945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).