3,3,4,4-tetradeuteriooxan-2-one

C5H8O2 — CID 58025208

IUPAC3,3,4,4-tetradeuteriooxan-2-one
SMILES[2H]C1([2H])CCOC(=O)C1([2H])[2H]
InChIInChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2/i1D2,3D2
InChIKeyOZJPLYNZGCXSJM-VEPVEJTGSA-N
MW104.14 g/mol
LogP0.71
Rot. Bonds

About 3,3,4,4-tetradeuteriooxan-2-one

3,3,4,4-tetradeuteriooxan-2-one (PubChem CID 58025208) has the molecular formula C5H8O2 and a molecular weight of 104.14 g/mol. Its IUPAC name is 3,3,4,4-tetradeuteriooxan-2-one.

Molecular Properties

Compound Name3,3,4,4-tetradeuteriooxan-2-one
PubChem CID58025208
Molecular FormulaC5H8O2
Molecular Weight104.14 g/mol
Exact Mass104.08
IUPAC Name3,3,4,4-tetradeuteriooxan-2-one
SMILES[2H]C1([2H])CCOC(=O)C1([2H])[2H]
InChIInChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2/i1D2,3D2
InChIKeyOZJPLYNZGCXSJM-VEPVEJTGSA-N
XLogP0.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.14
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Delta-Valerolactone
CID 10953
Ethyl valerate
CID 10882
Glutaric anhydride
CID 7940
beta-Methyl-delta-valerolactone
CID 79142
Tetrahydro-3-methylpyran-2-one
CID 114426
5-Methyl-tetrahydro-pyran-2-one
CID 10701806
(4r)-4-Methyltetrahydro-2h-pyran-2-one
CID 9920376
(S)-4-Methyltetrahydro-2H-pyran-2-one
CID 11789172
3-Fluorooxan-2-one
CID 23349513
2H-Pyran-2-one, tetrahydro-3,5-dimethyl-
CID 544776
(3S,5R)-3,5-dimethyltetrahydro-2H-pyran-2-one
CID 642773
4-Ethyltetrahydro-2H-pyran-2-one
CID 10486872

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetradeuteriooxan-2-one?
The IUPAC name of 3,3,4,4-tetradeuteriooxan-2-one (CID 58025208) is 3,3,4,4-tetradeuteriooxan-2-one.
What is the SMILES notation for 3,3,4,4-tetradeuteriooxan-2-one?
The canonical SMILES for 3,3,4,4-tetradeuteriooxan-2-one is [2H]C1([2H])CCOC(=O)C1([2H])[2H].
What is the InChIKey of 3,3,4,4-tetradeuteriooxan-2-one?
The InChIKey is OZJPLYNZGCXSJM-VEPVEJTGSA-N. The full InChI is InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2/i1D2,3D2.
What are the key properties of 3,3,4,4-tetradeuteriooxan-2-one?
3,3,4,4-tetradeuteriooxan-2-one has a molecular weight of 104.14 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetradeuteriooxan-2-one is sourced from PubChem (CID 58025208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).