2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate

C9H12O4 — CID 59100575

IUPAC2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate
SMILES[2H]C([2H])([2H])C(=C)C(=O)OCC(=O)CC(C)=O
InChIInChI=1S/C9H12O4/c1-6(2)9(12)13-5-8(11)4-7(3)10/h1,4-5H2,2-3H3/i2D3
InChIKeyUHBSWKIGAHMFRG-BMSJAHLVSA-N
MW187.21 g/mol
LogP0.65
Rot. Bonds6

About 2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate

2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate (PubChem CID 59100575) has the molecular formula C9H12O4 and a molecular weight of 187.21 g/mol. Its IUPAC name is 2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate.

Molecular Properties

Compound Name2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate
PubChem CID59100575
Molecular FormulaC9H12O4
Molecular Weight187.21 g/mol
Exact Mass187.09
IUPAC Name2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate
SMILES[2H]C([2H])([2H])C(=C)C(=O)OCC(=O)CC(C)=O
InChIInChI=1S/C9H12O4/c1-6(2)9(12)13-5-8(11)4-7(3)10/h1,4-5H2,2-3H3/i2D3
InChIKeyUHBSWKIGAHMFRG-BMSJAHLVSA-N
XLogP0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate?
The IUPAC name of 2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate (CID 59100575) is 2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate.
What is the SMILES notation for 2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate?
The canonical SMILES for 2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate is [2H]C([2H])([2H])C(=C)C(=O)OCC(=O)CC(C)=O.
What is the InChIKey of 2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate?
The InChIKey is UHBSWKIGAHMFRG-BMSJAHLVSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(2)9(12)13-5-8(11)4-7(3)10/h1,4-5H2,2-3H3/i2D3.
What are the key properties of 2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate?
2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate has a molecular weight of 187.21 g/mol, XLogP of 0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxopentyl 2-(trideuteriomethyl)prop-2-enoate is sourced from PubChem (CID 59100575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).