1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene

C13H20 — CID 167379247

IUPAC1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene
SMILES[2H]C([2H])(c1ccccc1C(C)C)C(C)C
InChIInChI=1S/C13H20/c1-10(2)9-12-7-5-6-8-13(12)11(3)4/h5-8,10-11H,9H2,1-4H3/i9D2
InChIKeyWCSBLVGZMXRIBY-KNXIQCGSSA-N
MW178.32 g/mol
LogP4.01
Rot. Bonds3

About 1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene

1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene (PubChem CID 167379247) has the molecular formula C13H20 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene
PubChem CID167379247
Molecular FormulaC13H20
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene
SMILES[2H]C([2H])(c1ccccc1C(C)C)C(C)C
InChIInChI=1S/C13H20/c1-10(2)9-12-7-5-6-8-13(12)11(3)4/h5-8,10-11H,9H2,1-4H3/i9D2
InChIKeyWCSBLVGZMXRIBY-KNXIQCGSSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene?
The IUPAC name of 1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene (CID 167379247) is 1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene.
What is the SMILES notation for 1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene?
The canonical SMILES for 1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene is [2H]C([2H])(c1ccccc1C(C)C)C(C)C.
What is the InChIKey of 1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene?
The InChIKey is WCSBLVGZMXRIBY-KNXIQCGSSA-N. The full InChI is InChI=1S/C13H20/c1-10(2)9-12-7-5-6-8-13(12)11(3)4/h5-8,10-11H,9H2,1-4H3/i9D2.
What are the key properties of 1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene?
1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene has a molecular weight of 178.32 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dideuterio-2-methylpropyl)-2-propan-2-ylbenzene is sourced from PubChem (CID 167379247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).