1,1,1,2,2,3,3,4,4-nonadeuterio-4-deuteriooxybutane

C4H10O — CID 2733134

IUPAC1,1,1,2,2,3,3,4,4-nonadeuterio-4-deuteriooxybutane
SMILES[2H]OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i1D3,2D2,3D2,4D2,5D
InChIKeyLRHPLDYGYMQRHN-NWURLDAXSA-N
MW84.18 g/mol
LogP0.78
Rot. Bonds4

About 1,1,1,2,2,3,3,4,4-nonadeuterio-4-deuteriooxybutane

1,1,1,2,2,3,3,4,4-nonadeuterio-4-deuteriooxybutane (PubChem CID 2733134) has the molecular formula C4H10O and a molecular weight of 84.18 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonadeuterio-4-deuteriooxybutane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonadeuterio-4-deuteriooxybutane
PubChem CID2733134
Molecular FormulaC4H10O
Molecular Weight84.18 g/mol
Exact Mass84.14
IUPAC Name1,1,1,2,2,3,3,4,4-nonadeuterio-4-deuteriooxybutane
SMILES[2H]OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i1D3,2D2,3D2,4D2,5D
InChIKeyLRHPLDYGYMQRHN-NWURLDAXSA-N
XLogP0.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.18
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonadeuterio-4-deuteriooxybutane?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonadeuterio-4-deuteriooxybutane (CID 2733134) is 1,1,1,2,2,3,3,4,4-nonadeuterio-4-deuteriooxybutane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonadeuterio-4-deuteriooxybutane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonadeuterio-4-deuteriooxybutane is [2H]OC([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-nonadeuterio-4-deuteriooxybutane?
The InChIKey is LRHPLDYGYMQRHN-NWURLDAXSA-N. The full InChI is InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i1D3,2D2,3D2,4D2,5D.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonadeuterio-4-deuteriooxybutane?
1,1,1,2,2,3,3,4,4-nonadeuterio-4-deuteriooxybutane has a molecular weight of 84.18 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4-nonadeuterio-4-deuteriooxybutane is sourced from PubChem (CID 2733134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).