3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid

C9H12O6 — CID 68522917

IUPAC3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid
SMILESC=CC(=O)O.CC1OC(=O)C(C)OC1=O
InChIInChI=1S/C6H8O4.C3H4O2/c1-3-5(7)10-4(2)6(8)9-3;1-2-3(4)5/h3-4H,1-2H3;2H,1H2,(H,4,5)
InChIKeyQPRAIEVCIZMYHP-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.12
Rot. Bonds1

About 3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid

3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid (PubChem CID 68522917) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid.

Molecular Properties

Compound Name3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid
PubChem CID68522917
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid
SMILESC=CC(=O)O.CC1OC(=O)C(C)OC1=O
InChIInChI=1S/C6H8O4.C3H4O2/c1-3-5(7)10-4(2)6(8)9-3;1-2-3(4)5/h3-4H,1-2H3;2H,1H2,(H,4,5)
InChIKeyQPRAIEVCIZMYHP-UHFFFAOYSA-N
XLogP0.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid?
The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid (CID 68522917) is 3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid.
What is the SMILES notation for 3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid?
The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid is C=CC(=O)O.CC1OC(=O)C(C)OC1=O.
What is the InChIKey of 3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid?
The InChIKey is QPRAIEVCIZMYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.C3H4O2/c1-3-5(7)10-4(2)6(8)9-3;1-2-3(4)5/h3-4H,1-2H3;2H,1H2,(H,4,5).
What are the key properties of 3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid?
3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid has a molecular weight of 216.19 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid is sourced from PubChem (CID 68522917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).