1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene

C4H8O — CID 71309418

IUPAC1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene
SMILES[2H]C([2H])=C(OC([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3/i1D2,2D3,3D3
InChIKeyYOWQWFMSQCOSBA-MGGKGRBPSA-N
MW80.16 g/mol
LogP1.17
Rot. Bonds3

About 1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene

1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene (PubChem CID 71309418) has the molecular formula C4H8O and a molecular weight of 80.16 g/mol. Its IUPAC name is 1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene.

Molecular Properties

Compound Name1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene
PubChem CID71309418
Molecular FormulaC4H8O
Molecular Weight80.16 g/mol
Exact Mass80.11
IUPAC Name1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene
SMILES[2H]C([2H])=C(OC([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3/i1D2,2D3,3D3
InChIKeyYOWQWFMSQCOSBA-MGGKGRBPSA-N
XLogP1.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.16
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene?
The IUPAC name of 1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene (CID 71309418) is 1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene.
What is the SMILES notation for 1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene?
The canonical SMILES for 1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene is [2H]C([2H])=C(OC([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene?
The InChIKey is YOWQWFMSQCOSBA-MGGKGRBPSA-N. The full InChI is InChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3/i1D2,2D3,3D3.
What are the key properties of 1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene?
1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene has a molecular weight of 80.16 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentadeuterio-2-(trideuteriomethoxy)prop-1-ene is sourced from PubChem (CID 71309418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).