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

C16H16O7 — CID 168598310

IUPAC2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1)C(=O)O
InChIInChI=1S/C16H16O7/c1-9(13(17)18)21-11-6-4-10(5-7-11)8-12-14(19)22-16(2,3)23-15(12)20/h4-9H,1-3H3,(H,17,18)
InChIKeyLJYFZCAEZXCNOB-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.76
Rot. Bonds4

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

2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 168598310) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid
PubChem CID168598310
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1)C(=O)O
InChIInChI=1S/C16H16O7/c1-9(13(17)18)21-11-6-4-10(5-7-11)8-12-14(19)22-16(2,3)23-15(12)20/h4-9H,1-3H3,(H,17,18)
InChIKeyLJYFZCAEZXCNOB-UHFFFAOYSA-N
XLogP1.76
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
CID 2897357
methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate
CID 168598322
(2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 963234
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
2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 2892329
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 168599695
(2R)-2-[4-[(Z)-[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2274449
2-[4-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 44714939
2-[4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 5350434
2-[4-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2896795

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid (CID 168598310) is 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid is CC(Oc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is LJYFZCAEZXCNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7/c1-9(13(17)18)21-11-6-4-10(5-7-11)8-12-14(19)22-16(2,3)23-15(12)20/h4-9H,1-3H3,(H,17,18).
What are the key properties of 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid?
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 320.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 168598310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).