methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate

C16H16O7 — CID 168598322

IUPACmethyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H16O7/c1-16(2)22-14(18)12(15(19)23-16)8-10-4-6-11(7-5-10)21-9-13(17)20-3/h4-8H,9H2,1-3H3
InChIKeyURFCNCXFDILZMZ-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.46
Rot. Bonds4

About methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate

methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate (PubChem CID 168598322) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate
PubChem CID168598322
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Namemethyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H16O7/c1-16(2)22-14(18)12(15(19)23-16)8-10-4-6-11(7-5-10)21-9-13(17)20-3/h4-8H,9H2,1-3H3
InChIKeyURFCNCXFDILZMZ-UHFFFAOYSA-N
XLogP1.46
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate with MolForge

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Related Compounds

5-[[4-[(4-hydroxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 143798930
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid
CID 168598310
methyl 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 18722852
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598234
methyl 2-[4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 4280346
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
methyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate
CID 126125266
5-[[4-(4-bromophenoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598323
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599696
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126251500
methyl 2-[4-[[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 2937503

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate (CID 168598322) is methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate is COC(=O)COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is URFCNCXFDILZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7/c1-16(2)22-14(18)12(15(19)23-16)8-10-4-6-11(7-5-10)21-9-13(17)20-3/h4-8H,9H2,1-3H3.
What are the key properties of methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate?
methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 320.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 168598322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).