methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate

C12H18O6 — CID 58365459

IUPACmethyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate
SMILESCOC(=O)C(=O)CC(=O)C1(C)COC(C)(C)OC1
InChIInChI=1S/C12H18O6/c1-11(2)17-6-12(3,7-18-11)9(14)5-8(13)10(15)16-4/h5-7H2,1-4H3
InChIKeyZCDRYIMMZBFDBZ-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.48
Rot. Bonds4

About methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate

methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate (PubChem CID 58365459) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate
PubChem CID58365459
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namemethyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate
SMILESCOC(=O)C(=O)CC(=O)C1(C)COC(C)(C)OC1
InChIInChI=1S/C12H18O6/c1-11(2)17-6-12(3,7-18-11)9(14)5-8(13)10(15)16-4/h5-7H2,1-4H3
InChIKeyZCDRYIMMZBFDBZ-UHFFFAOYSA-N
XLogP0.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate?
The IUPAC name of methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate (CID 58365459) is methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate.
What is the SMILES notation for methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate?
The canonical SMILES for methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate is COC(=O)C(=O)CC(=O)C1(C)COC(C)(C)OC1.
What is the InChIKey of methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate?
The InChIKey is ZCDRYIMMZBFDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-11(2)17-6-12(3,7-18-11)9(14)5-8(13)10(15)16-4/h5-7H2,1-4H3.
What are the key properties of methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate?
methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate has a molecular weight of 258.27 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxo-4-(2,2,5-trimethyl-1,3-dioxan-5-yl)butanoate is sourced from PubChem (CID 58365459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).