1,1,1,2,2-pentadeuterio-5,5-dimethylhexane

C8H18 — CID 140679837

IUPAC1,1,1,2,2-pentadeuterio-5,5-dimethylhexane
SMILES[2H]C([2H])([2H])C([2H])([2H])CCC(C)(C)C
InChIInChI=1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3/i1D3,5D2
InChIKeyFLTJDUOFAQWHDF-RPIBLTHZSA-N
MW119.26 g/mol
LogP3.22
Rot. Bonds3

About 1,1,1,2,2-pentadeuterio-5,5-dimethylhexane

1,1,1,2,2-pentadeuterio-5,5-dimethylhexane (PubChem CID 140679837) has the molecular formula C8H18 and a molecular weight of 119.26 g/mol. Its IUPAC name is 1,1,1,2,2-pentadeuterio-5,5-dimethylhexane.

Molecular Properties

Compound Name1,1,1,2,2-pentadeuterio-5,5-dimethylhexane
PubChem CID140679837
Molecular FormulaC8H18
Molecular Weight119.26 g/mol
Exact Mass119.17
IUPAC Name1,1,1,2,2-pentadeuterio-5,5-dimethylhexane
SMILES[2H]C([2H])([2H])C([2H])([2H])CCC(C)(C)C
InChIInChI=1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3/i1D3,5D2
InChIKeyFLTJDUOFAQWHDF-RPIBLTHZSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.26
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentadeuterio-5,5-dimethylhexane?
The IUPAC name of 1,1,1,2,2-pentadeuterio-5,5-dimethylhexane (CID 140679837) is 1,1,1,2,2-pentadeuterio-5,5-dimethylhexane.
What is the SMILES notation for 1,1,1,2,2-pentadeuterio-5,5-dimethylhexane?
The canonical SMILES for 1,1,1,2,2-pentadeuterio-5,5-dimethylhexane is [2H]C([2H])([2H])C([2H])([2H])CCC(C)(C)C.
What is the InChIKey of 1,1,1,2,2-pentadeuterio-5,5-dimethylhexane?
The InChIKey is FLTJDUOFAQWHDF-RPIBLTHZSA-N. The full InChI is InChI=1S/C8H18/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3/i1D3,5D2.
What are the key properties of 1,1,1,2,2-pentadeuterio-5,5-dimethylhexane?
1,1,1,2,2-pentadeuterio-5,5-dimethylhexane has a molecular weight of 119.26 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentadeuterio-5,5-dimethylhexane is sourced from PubChem (CID 140679837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).