1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene

C84H159BrO6S — CID 158890113

IUPAC1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene
SMILESC.C.C=CC(C)C.CC(C)(C)C.CC(C)(C)CCCO.CC(C)(C)CCCO.CC(C)(C)c1cc(O)c(O)c(CO)c1.CC(C)C.CC(C)CCS.CC(C)Cc1ccccc1.CC(C)c1ccc(Br)cc1.CCCCCC(C)C.COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C11H16O3.C11H16O.C10H14.C9H11Br.C8H18.2C7H16O.C5H12S.C5H12.C5H10.C4H10.2CH4/c1-11(2,3)8-4-7(6-12)10(14)9(13)5-8;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9(2)8-10-6-4-3-5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-4-5-6-7-8(2)3;2*1-7(2,3)5-4-6-8;1-5(2)3-4-6;1-5(2,3)4;1-4-5(2)3;1-4(2)3;;/h4-5,12-14H,6H2,1-3H3;5-8H,1-4H3;3-7,9H,8H2,1-2H3;3-7H,1-2H3;8H,4-7H2,1-3H3;2*8H,4-6H2,1-3H3;5-6H,3-4H2,1-2H3;1-4H3;4-5H,1H2,2-3H3;4H,1-3H3;2*1H4
InChIKeyJECVTSJFSTTWRN-UHFFFAOYSA-N
MW1377.16 g/mol
LogP26.95
Rot. Bonds16

About 1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene

1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene (PubChem CID 158890113) has the molecular formula C84H159BrO6S and a molecular weight of 1377.16 g/mol. Its IUPAC name is 1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene.

Molecular Properties

Compound Name1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene
PubChem CID158890113
Molecular FormulaC84H159BrO6S
Molecular Weight1377.16 g/mol
Exact Mass1375.10
IUPAC Name1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene
SMILESC.C.C=CC(C)C.CC(C)(C)C.CC(C)(C)CCCO.CC(C)(C)CCCO.CC(C)(C)c1cc(O)c(O)c(CO)c1.CC(C)C.CC(C)CCS.CC(C)Cc1ccccc1.CC(C)c1ccc(Br)cc1.CCCCCC(C)C.COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C11H16O3.C11H16O.C10H14.C9H11Br.C8H18.2C7H16O.C5H12S.C5H12.C5H10.C4H10.2CH4/c1-11(2,3)8-4-7(6-12)10(14)9(13)5-8;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9(2)8-10-6-4-3-5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-4-5-6-7-8(2)3;2*1-7(2,3)5-4-6-8;1-5(2)3-4-6;1-5(2,3)4;1-4-5(2)3;1-4(2)3;;/h4-5,12-14H,6H2,1-3H3;5-8H,1-4H3;3-7,9H,8H2,1-2H3;3-7H,1-2H3;8H,4-7H2,1-3H3;2*8H,4-6H2,1-3H3;5-6H,3-4H2,1-2H3;1-4H3;4-5H,1H2,2-3H3;4H,1-3H3;2*1H4
InChIKeyJECVTSJFSTTWRN-UHFFFAOYSA-N
XLogP26.95
TPSA110.38 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.16
LogP ≤ 526.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene with MolForge

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Related Compounds

1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene
CID 158507065
cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan
CID 161024020
1,3-bis(4-propan-2-ylphenyl)propan-1-ol;1-(4-tert-butylphenyl)-3-(4-propan-2-ylphenyl)propan-1-ol;3-(4-tert-butylphenyl)-1-(4-propan-2-ylphenyl)propan-1-ol;1,3-diphenylpropan-1-ol;1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-1-ol;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-ol;1-phenyl-3-(4-propan-2-ylphenyl)propan-1-ol;3-phenyl-1-(4-propan-2-ylphenyl)propan-1-ol
CID 158011051
cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene
CID 158878620
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 159705023
1-tert-butyl-4-[1-(4-methoxyphenyl)-3-phenylpropyl]benzene
CID 168720165
1-bromo-4-[1-(4-methoxyphenyl)but-3-enyl]benzene
CID 11255568
5-tert-butylbenzene-1,2,3-triol;4-tert-butylphenol;2,2-dimethylpropane;methane;2-methylpropane
CID 160923004
1-tert-butyl-4-[(1S)-1-(4-methoxyphenyl)propyl]benzene
CID 137362247
2,6-ditert-butyl-4-[1-(4-methoxyphenyl)but-3-enyl]phenol
CID 132573747
methane;2-methylpropylbenzene;pentane
CID 162015938
5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentan-1-ol
CID 102215310

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene?
The IUPAC name of 1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene (CID 158890113) is 1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene.
What is the SMILES notation for 1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene?
The canonical SMILES for 1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene is C.C.C=CC(C)C.CC(C)(C)C.CC(C)(C)CCCO.CC(C)(C)CCCO.CC(C)(C)c1cc(O)c(O)c(CO)c1.CC(C)C.CC(C)CCS.CC(C)Cc1ccccc1.CC(C)c1ccc(Br)cc1.CCCCCC(C)C.COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene?
The InChIKey is JECVTSJFSTTWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3.C11H16O.C10H14.C9H11Br.C8H18.2C7H16O.C5H12S.C5H12.C5H10.C4H10.2CH4/c1-11(2,3)8-4-7(6-12)10(14)9(13)5-8;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9(2)8-10-6-4-3-5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-4-5-6-7-8(2)3;2*1-7(2,3)5-4-6-8;1-5(2)3-4-6;1-5(2,3)4;1-4-5(2)3;1-4(2)3;;/h4-5,12-14H,6H2,1-3H3;5-8H,1-4H3;3-7,9H,8H2,1-2H3;3-7H,1-2H3;8H,4-7H2,1-3H3;2*8H,4-6H2,1-3H3;5-6H,3-4H2,1-2H3;1-4H3;4-5H,1H2,2-3H3;4H,1-3H3;2*1H4.
What are the key properties of 1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene?
1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene has a molecular weight of 1377.16 g/mol, XLogP of 26.95, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-propan-2-ylbenzene;5-tert-butyl-3-(hydroxymethyl)benzene-1,2-diol;1-tert-butyl-4-methoxybenzene;bis(4,4-dimethylpentan-1-ol);2,2-dimethylpropane;methane;3-methylbutane-1-thiol;3-methylbut-1-ene;2-methylheptane;2-methylpropane;2-methylpropylbenzene is sourced from PubChem (CID 158890113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).