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

C10H14O6 — CID 11333690

IUPACmethyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate
SMILESCOC(=O)CCC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O6/c1-10(2)15-8(12)6(9(13)16-10)4-5-7(11)14-3/h6H,4-5H2,1-3H3
InChIKeySUGHRFBQTKIICF-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.39
Rot. Bonds3

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

methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate (PubChem CID 11333690) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate
PubChem CID11333690
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Namemethyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate
SMILESCOC(=O)CCC1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H14O6/c1-10(2)15-8(12)6(9(13)16-10)4-5-7(11)14-3/h6H,4-5H2,1-3H3
InChIKeySUGHRFBQTKIICF-UHFFFAOYSA-N
XLogP0.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate?
The IUPAC name of methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate (CID 11333690) is methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate.
What is the SMILES notation for methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate?
The canonical SMILES for methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate is COC(=O)CCC1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate?
The InChIKey is SUGHRFBQTKIICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-10(2)15-8(12)6(9(13)16-10)4-5-7(11)14-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate?
methyl 3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propanoate has a molecular weight of 230.22 g/mol, XLogP of 0.39, 3 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-1,3-dioxan-5-yl)propanoate is sourced from PubChem (CID 11333690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).