methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate

C13H18O6 — CID 14913185

IUPACmethyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate
SMILESC=CCC1(CCC(=O)OC)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H18O6/c1-5-7-13(8-6-9(14)17-4)10(15)18-12(2,3)19-11(13)16/h5H,1,6-8H2,2-4H3
InChIKeyAEOFYCMDFQUROA-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.34
Rot. Bonds5

About methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate

methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate (PubChem CID 14913185) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate
PubChem CID14913185
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namemethyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate
SMILESC=CCC1(CCC(=O)OC)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C13H18O6/c1-5-7-13(8-6-9(14)17-4)10(15)18-12(2,3)19-11(13)16/h5H,1,6-8H2,2-4H3
InChIKeyAEOFYCMDFQUROA-UHFFFAOYSA-N
XLogP1.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate?
The IUPAC name of methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate (CID 14913185) is methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate.
What is the SMILES notation for methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate?
The canonical SMILES for methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate is C=CCC1(CCC(=O)OC)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate?
The InChIKey is AEOFYCMDFQUROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-5-7-13(8-6-9(14)17-4)10(15)18-12(2,3)19-11(13)16/h5H,1,6-8H2,2-4H3.
What are the key properties of methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate?
methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate has a molecular weight of 270.28 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethyl-4,6-dioxo-5-prop-2-enyl-1,3-dioxan-5-yl)propanoate is sourced from PubChem (CID 14913185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).