4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol

C15H24O — CID 154698839

IUPAC4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol
SMILES[2H]C([2H])([2H])C(c1c(O)ccc(C(C)(C)C)c1C)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C15H24O/c1-10-11(14(2,3)4)8-9-12(16)13(10)15(5,6)7/h8-9,16H,1-7H3/i5D3,6D3,7D3
InChIKeyRJKPEKIHHFNMGS-SUJHKIPASA-N
MW229.41 g/mol
LogP4.30
Rot. Bonds

About 4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol

4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol (PubChem CID 154698839) has the molecular formula C15H24O and a molecular weight of 229.41 g/mol. Its IUPAC name is 4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol
PubChem CID154698839
Molecular FormulaC15H24O
Molecular Weight229.41 g/mol
Exact Mass229.24
IUPAC Name4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol
SMILES[2H]C([2H])([2H])C(c1c(O)ccc(C(C)(C)C)c1C)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C15H24O/c1-10-11(14(2,3)4)8-9-12(16)13(10)15(5,6)7/h8-9,16H,1-7H3/i5D3,6D3,7D3
InChIKeyRJKPEKIHHFNMGS-SUJHKIPASA-N
XLogP4.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol with MolForge

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Related Compounds

4-tert-butyl-3-methylbenzene-1,2-diol
CID 21136547
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CID 141209044
3-tert-butyl-6-hydroxy-2-methylbenzoic acid
CID 154313774
2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol
CID 54108299
4-tert-butyl-3-methyl-2-(oxetan-3-yl)phenol
CID 171581939
1-tert-butyl-2,3,4-trimethylbenzene
CID 19367867
azane;2,3-ditert-butyl-4-methylphenol
CID 174660935
4-tert-butyl-2,3-dioctadecylphenol
CID 22446922
5-tert-butyl-7-thiabicyclo[4.1.0]hepta-1,3,5-trien-2-ol
CID 141041296
CID 68897016
CID 68897016
1-(2,3-ditert-butyl-6-hydroxyphenyl)ethanone
CID 22556354

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol?
The IUPAC name of 4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol (CID 154698839) is 4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol.
What is the SMILES notation for 4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol?
The canonical SMILES for 4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol is [2H]C([2H])([2H])C(c1c(O)ccc(C(C)(C)C)c1C)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol?
The InChIKey is RJKPEKIHHFNMGS-SUJHKIPASA-N. The full InChI is InChI=1S/C15H24O/c1-10-11(14(2,3)4)8-9-12(16)13(10)15(5,6)7/h8-9,16H,1-7H3/i5D3,6D3,7D3.
What are the key properties of 4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol?
4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol has a molecular weight of 229.41 g/mol, XLogP of 4.30, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-methylphenol is sourced from PubChem (CID 154698839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).