3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione

C9H12O5 — CID 135264558

IUPAC3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione
SMILESC=CCOCC1OC(=O)C(C)OC1=O
InChIInChI=1S/C9H12O5/c1-3-4-12-5-7-9(11)13-6(2)8(10)14-7/h3,6-7H,1,4-5H2,2H3
InChIKeyKTDAXTQEBKWFTA-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.05
Rot. Bonds4

About 3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione

3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione (PubChem CID 135264558) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione
PubChem CID135264558
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione
SMILESC=CCOCC1OC(=O)C(C)OC1=O
InChIInChI=1S/C9H12O5/c1-3-4-12-5-7-9(11)13-6(2)8(10)14-7/h3,6-7H,1,4-5H2,2H3
InChIKeyKTDAXTQEBKWFTA-UHFFFAOYSA-N
XLogP0.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione?
The IUPAC name of 3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione (CID 135264558) is 3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione?
The canonical SMILES for 3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione is C=CCOCC1OC(=O)C(C)OC1=O.
What is the InChIKey of 3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione?
The InChIKey is KTDAXTQEBKWFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-3-4-12-5-7-9(11)13-6(2)8(10)14-7/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione?
3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione has a molecular weight of 200.19 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(prop-2-enoxymethyl)-1,4-dioxane-2,5-dione is sourced from PubChem (CID 135264558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).