1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene

C12H18 — CID 165028726

IUPAC1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene
SMILES[2H]C([2H])([2H])c1cc(C)cc(C(C)(C)C)c1
InChIInChI=1S/C12H18/c1-9-6-10(2)8-11(7-9)12(3,4)5/h6-8H,1-5H3/i1D3
InChIKeyFZSPYHREEHYLCB-FIBGUPNXSA-N
MW165.29 g/mol
LogP3.60
Rot. Bonds1

About 1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene

1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene (PubChem CID 165028726) has the molecular formula C12H18 and a molecular weight of 165.29 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene
PubChem CID165028726
Molecular FormulaC12H18
Molecular Weight165.29 g/mol
Exact Mass165.16
IUPAC Name1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene
SMILES[2H]C([2H])([2H])c1cc(C)cc(C(C)(C)C)c1
InChIInChI=1S/C12H18/c1-9-6-10(2)8-11(7-9)12(3,4)5/h6-8H,1-5H3/i1D3
InChIKeyFZSPYHREEHYLCB-FIBGUPNXSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene
CID 165052129
1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene
CID 70573389
1-tert-butyl-3,5-dimethylbenzene;propanal
CID 174916459
1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane
CID 174322408
benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene
CID 174888195
bis[4-tert-butyl-2,6-bis(trideuteriomethyl)phenyl]iodanium
CID 175898268
1,1'-biphenyl;tetrakis(1,3-ditert-butyl-5-methylbenzene)
CID 175093014
tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948
1-(3,5-ditert-butylphenyl)-N-methylmethanamine;1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 159168740
1-[2-(3,5-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-3,5-dimethylbenzene
CID 139607359
(3,5-dimethylphenyl)methanetriamine
CID 143122462
N,N-bis(4-tert-butylphenyl)-4-methylaniline;4-tert-butyl-N,N-bis(4-tert-butylphenyl)aniline;1-tert-butyl-3,5-dimethylbenzene;N-(4-tert-butylphenyl)-4-methyl-N-(4-methylphenyl)aniline;1,3-ditert-butyl-5-methylbenzene;1,3,5-tritert-butylbenzene
CID 165070173

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene?
The IUPAC name of 1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene (CID 165028726) is 1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene.
What is the SMILES notation for 1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene?
The canonical SMILES for 1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene is [2H]C([2H])([2H])c1cc(C)cc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene?
The InChIKey is FZSPYHREEHYLCB-FIBGUPNXSA-N. The full InChI is InChI=1S/C12H18/c1-9-6-10(2)8-11(7-9)12(3,4)5/h6-8H,1-5H3/i1D3.
What are the key properties of 1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene?
1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene has a molecular weight of 165.29 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-5-(trideuteriomethyl)benzene is sourced from PubChem (CID 165028726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).