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

C14H15BO6 — CID 168599872

IUPAC[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H15BO6/c1-8-6-10(15(18)19)5-4-9(8)7-11-12(16)20-14(2,3)21-13(11)17/h4-7,18-19H,1-3H3
InChIKeyCTPKVOONIVOMNL-UHFFFAOYSA-N
MW290.08 g/mol
LogP-0.11
Rot. Bonds2

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

[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid (PubChem CID 168599872) has the molecular formula C14H15BO6 and a molecular weight of 290.08 g/mol. Its IUPAC name is [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid
PubChem CID168599872
Molecular FormulaC14H15BO6
Molecular Weight290.08 g/mol
Exact Mass290.10
IUPAC Name[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H15BO6/c1-8-6-10(15(18)19)5-4-9(8)7-11-12(16)20-14(2,3)21-13(11)17/h4-7,18-19H,1-3H3
InChIKeyCTPKVOONIVOMNL-UHFFFAOYSA-N
XLogP-0.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.08
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-hydroxyphenyl]boronic acid
CID 168598473
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-4-methoxyphenyl]boronic acid
CID 168599060
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylbenzoic acid
CID 168599189
2,2-dimethyl-5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598441
5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598408
5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598325
5-[(4-bromo-2,3-dihydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598901
2,2-dimethyl-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 2733006
5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 123289031
5-[(5-hydroxy-2-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600238
5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599181
5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598910

Frequently Asked Questions

What is the IUPAC name of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid?
The IUPAC name of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid (CID 168599872) is [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid.
What is the SMILES notation for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid?
The canonical SMILES for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid is Cc1cc(B(O)O)ccc1C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid?
The InChIKey is CTPKVOONIVOMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BO6/c1-8-6-10(15(18)19)5-4-9(8)7-11-12(16)20-14(2,3)21-13(11)17/h4-7,18-19H,1-3H3.
What are the key properties of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid?
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid has a molecular weight of 290.08 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-methylphenyl]boronic acid is sourced from PubChem (CID 168599872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).