2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one

C10H12O4 — CID 175925890

IUPAC2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one
SMILES[2H]C([2H])([2H])C(=C=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C10H12O4/c1-7(6-11)4-8-5-9(12)14-10(2,3)13-8/h5H,4H2,1-3H3/i1D3
InChIKeyRWBKJMVOESIPQL-FIBGUPNXSA-N
MW199.22 g/mol
LogP1.35
Rot. Bonds3

About 2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one

2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one (PubChem CID 175925890) has the molecular formula C10H12O4 and a molecular weight of 199.22 g/mol. Its IUPAC name is 2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one
PubChem CID175925890
Molecular FormulaC10H12O4
Molecular Weight199.22 g/mol
Exact Mass199.09
IUPAC Name2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one
SMILES[2H]C([2H])([2H])C(=C=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C10H12O4/c1-7(6-11)4-8-5-9(12)14-10(2,3)13-8/h5H,4H2,1-3H3/i1D3
InChIKeyRWBKJMVOESIPQL-FIBGUPNXSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one (CID 175925890) is 2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one is [2H]C([2H])([2H])C(=C=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one?
The InChIKey is RWBKJMVOESIPQL-FIBGUPNXSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(6-11)4-8-5-9(12)14-10(2,3)13-8/h5H,4H2,1-3H3/i1D3.
What are the key properties of 2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one?
2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one has a molecular weight of 199.22 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[3-oxo-2-(trideuteriomethyl)prop-2-enyl]-1,3-dioxin-4-one is sourced from PubChem (CID 175925890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).