1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane

C4H10 — CID 91111035

IUPAC1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane
SMILES[2H]C([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H10/c1-4(2)3/h4H,1-3H3/i1D2,2D3,3D3,4D
InChIKeyNNPPMTNAJDCUHE-CNEGHGOSSA-N
MW67.18 g/mol
LogP1.66
Rot. Bonds

About 1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane

1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane (PubChem CID 91111035) has the molecular formula C4H10 and a molecular weight of 67.18 g/mol. Its IUPAC name is 1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane.

Molecular Properties

Compound Name1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane
PubChem CID91111035
Molecular FormulaC4H10
Molecular Weight67.18 g/mol
Exact Mass67.13
IUPAC Name1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane
SMILES[2H]C([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H10/c1-4(2)3/h4H,1-3H3/i1D2,2D3,3D3,4D
InChIKeyNNPPMTNAJDCUHE-CNEGHGOSSA-N
XLogP1.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50067.18
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane?
The IUPAC name of 1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane (CID 91111035) is 1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane.
What is the SMILES notation for 1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane?
The canonical SMILES for 1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane is [2H]C([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane?
The InChIKey is NNPPMTNAJDCUHE-CNEGHGOSSA-N. The full InChI is InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3/i1D2,2D3,3D3,4D.
What are the key properties of 1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane?
1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane has a molecular weight of 67.18 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,3-heptadeuterio-2-(dideuteriomethyl)propane is sourced from PubChem (CID 91111035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).