1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane

C3H8O — CID 2723972

IUPAC1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane
SMILES[2H]OC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3/i1D3,2D3,3D,4D
InChIKeyKFZMGEQAYNKOFK-PIODKIDGSA-N
MW68.14 g/mol
LogP0.39
Rot. Bonds3

About 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane

1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane (PubChem CID 2723972) has the molecular formula C3H8O and a molecular weight of 68.14 g/mol. Its IUPAC name is 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane.

Molecular Properties

Compound Name1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane
PubChem CID2723972
Molecular FormulaC3H8O
Molecular Weight68.14 g/mol
Exact Mass68.11
IUPAC Name1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane
SMILES[2H]OC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3/i1D3,2D3,3D,4D
InChIKeyKFZMGEQAYNKOFK-PIODKIDGSA-N
XLogP0.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50068.14
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane?
The IUPAC name of 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane (CID 2723972) is 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane.
What is the SMILES notation for 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane?
The canonical SMILES for 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane is [2H]OC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane?
The InChIKey is KFZMGEQAYNKOFK-PIODKIDGSA-N. The full InChI is InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3/i1D3,2D3,3D,4D.
What are the key properties of 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane?
1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane has a molecular weight of 68.14 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane is sourced from PubChem (CID 2723972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).