1-tert-butyl-3,5-dideuteriobenzene

C10H14 — CID 102070326

IUPAC1-tert-butyl-3,5-dideuteriobenzene
SMILES[2H]c1cc([2H])cc(C(C)(C)C)c1
InChIInChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/i5D,6D
InChIKeyYTZKOQUCBOVLHL-KCZCTXNHSA-N
MW136.23 g/mol
LogP2.98
Rot. Bonds

About 1-tert-butyl-3,5-dideuteriobenzene

1-tert-butyl-3,5-dideuteriobenzene (PubChem CID 102070326) has the molecular formula C10H14 and a molecular weight of 136.23 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dideuteriobenzene.

Molecular Properties

Compound Name1-tert-butyl-3,5-dideuteriobenzene
PubChem CID102070326
Molecular FormulaC10H14
Molecular Weight136.23 g/mol
Exact Mass136.12
IUPAC Name1-tert-butyl-3,5-dideuteriobenzene
SMILES[2H]c1cc([2H])cc(C(C)(C)C)c1
InChIInChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/i5D,6D
InChIKeyYTZKOQUCBOVLHL-KCZCTXNHSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.23
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-tert-butyl-4-(3-deuteriophenyl)benzene
CID 157318473
CID 171375456
CID 171375456
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087
tert-butylbenzene;chloromethane;ethane
CID 91149652
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011
tert-butylbenzene;molecular nitrogen
CID 146464751
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline
CID 162698540
tert-butylbenzene;methanimine
CID 174908280
4-tert-butyl-N,N-diphenylaniline
CID 11312667
1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene
CID 132540823
tert-butylbenzene;N,N-dimethylmethanamine;ethane
CID 158234617

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dideuteriobenzene?
The IUPAC name of 1-tert-butyl-3,5-dideuteriobenzene (CID 102070326) is 1-tert-butyl-3,5-dideuteriobenzene.
What is the SMILES notation for 1-tert-butyl-3,5-dideuteriobenzene?
The canonical SMILES for 1-tert-butyl-3,5-dideuteriobenzene is [2H]c1cc([2H])cc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3,5-dideuteriobenzene?
The InChIKey is YTZKOQUCBOVLHL-KCZCTXNHSA-N. The full InChI is InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3/i5D,6D.
What are the key properties of 1-tert-butyl-3,5-dideuteriobenzene?
1-tert-butyl-3,5-dideuteriobenzene has a molecular weight of 136.23 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dideuteriobenzene is sourced from PubChem (CID 102070326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).