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

C4H8 — CID 18664106

IUPAC1,1,3,3,3-pentadeuterio-2-(trideuteriomethyl)prop-1-ene
SMILES[2H]C([2H])=C(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3/i1D2,2D3,3D3
InChIKeyVQTUBCCKSQIDNK-MGGKGRBPSA-N
MW64.16 g/mol
LogP1.58
Rot. Bonds2

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

1,1,3,3,3-pentadeuterio-2-(trideuteriomethyl)prop-1-ene (PubChem CID 18664106) has the molecular formula C4H8 and a molecular weight of 64.16 g/mol. Its IUPAC name is 1,1,3,3,3-pentadeuterio-2-(trideuteriomethyl)prop-1-ene.

Molecular Properties

Compound Name1,1,3,3,3-pentadeuterio-2-(trideuteriomethyl)prop-1-ene
PubChem CID18664106
Molecular FormulaC4H8
Molecular Weight64.16 g/mol
Exact Mass64.11
IUPAC Name1,1,3,3,3-pentadeuterio-2-(trideuteriomethyl)prop-1-ene
SMILES[2H]C([2H])=C(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3/i1D2,2D3,3D3
InChIKeyVQTUBCCKSQIDNK-MGGKGRBPSA-N
XLogP1.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50064.16
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentadeuterio-2-(trideuteriomethyl)prop-1-ene?
The IUPAC name of 1,1,3,3,3-pentadeuterio-2-(trideuteriomethyl)prop-1-ene (CID 18664106) is 1,1,3,3,3-pentadeuterio-2-(trideuteriomethyl)prop-1-ene.
What is the SMILES notation for 1,1,3,3,3-pentadeuterio-2-(trideuteriomethyl)prop-1-ene?
The canonical SMILES for 1,1,3,3,3-pentadeuterio-2-(trideuteriomethyl)prop-1-ene is [2H]C([2H])=C(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 1,1,3,3,3-pentadeuterio-2-(trideuteriomethyl)prop-1-ene?
The InChIKey is VQTUBCCKSQIDNK-MGGKGRBPSA-N. The full InChI is InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3/i1D2,2D3,3D3.
What are the key properties of 1,1,3,3,3-pentadeuterio-2-(trideuteriomethyl)prop-1-ene?
1,1,3,3,3-pentadeuterio-2-(trideuteriomethyl)prop-1-ene has a molecular weight of 64.16 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentadeuterio-2-(trideuteriomethyl)prop-1-ene is sourced from PubChem (CID 18664106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).