2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol

C9H12O — CID 101457545

IUPAC2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol
SMILES[2H]c1c([2H])c(C([2H])([2H])CC)c([2H])c([2H])c1O
InChIInChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3/i3D2,4D,5D,6D,7D
InChIKeyKLSLBUSXWBJMEC-LPDCXOHVSA-N
MW142.23 g/mol
LogP2.34
Rot. Bonds2

About 2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol

2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol (PubChem CID 101457545) has the molecular formula C9H12O and a molecular weight of 142.23 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol
PubChem CID101457545
Molecular FormulaC9H12O
Molecular Weight142.23 g/mol
Exact Mass142.13
IUPAC Name2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol
SMILES[2H]c1c([2H])c(C([2H])([2H])CC)c([2H])c([2H])c1O
InChIInChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3/i3D2,4D,5D,6D,7D
InChIKeyKLSLBUSXWBJMEC-LPDCXOHVSA-N
XLogP2.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol?
The IUPAC name of 2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol (CID 101457545) is 2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol.
What is the SMILES notation for 2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol?
The canonical SMILES for 2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol is [2H]c1c([2H])c(C([2H])([2H])CC)c([2H])c([2H])c1O.
What is the InChIKey of 2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol?
The InChIKey is KLSLBUSXWBJMEC-LPDCXOHVSA-N. The full InChI is InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3/i3D2,4D,5D,6D,7D.
What are the key properties of 2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol?
2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol has a molecular weight of 142.23 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol is sourced from PubChem (CID 101457545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).