1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane

C8H18 — CID 519375

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2
InChIKeyTVMXDCGIABBOFY-VAZJTQEUSA-N
MW132.34 g/mol
LogP3.37
Rot. Bonds7

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane (PubChem CID 519375) has the molecular formula C8H18 and a molecular weight of 132.34 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane
PubChem CID519375
Molecular FormulaC8H18
Molecular Weight132.34 g/mol
Exact Mass132.25
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2
InChIKeyTVMXDCGIABBOFY-VAZJTQEUSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane with MolForge

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Related Compounds

Heptane
CID 8900
Decane
CID 15600
Octane
CID 356
Nonane
CID 8141
Pentadecane
CID 12391
Hexadecane
CID 11006
Undecane
CID 14257
Tridecane
CID 12388
Dodecane
CID 8182
Tetradecane
CID 12389
Nonadecane
CID 12401
Heptadecane
CID 12398

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane (CID 519375) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane?
The InChIKey is TVMXDCGIABBOFY-VAZJTQEUSA-N. The full InChI is InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane has a molecular weight of 132.34 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecadeuteriooctane is sourced from PubChem (CID 519375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).