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

C15H14O7 — CID 168598545

IUPAC4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1C(=O)O
InChIInChI=1S/C15H14O7/c1-15(2)21-13(18)10(14(19)22-15)6-8-4-5-9(12(16)17)11(7-8)20-3/h4-7H,1-3H3,(H,16,17)
InChIKeyXCOZCUPBVMJSTN-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.61
Rot. Bonds3

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

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid (PubChem CID 168598545) has the molecular formula C15H14O7 and a molecular weight of 306.27 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid
PubChem CID168598545
Molecular FormulaC15H14O7
Molecular Weight306.27 g/mol
Exact Mass306.07
IUPAC Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1C(=O)O
InChIInChI=1S/C15H14O7/c1-15(2)21-13(18)10(14(19)22-15)6-8-4-5-9(12(16)17)11(7-8)20-3/h4-7H,1-3H3,(H,16,17)
InChIKeyXCOZCUPBVMJSTN-UHFFFAOYSA-N
XLogP1.61
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.61
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'}

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

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Related Compounds

5-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600371
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 168599833
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244
5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 123289031
5-[[4-(1,1,2,3,3,3-hexafluoropropoxy)-3-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599568
5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599728
3-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
CID 168599325
8-[(3-hydroxy-4-methoxyphenyl)methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 4526453
N-cyclohexyl-2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 168599253
4-[(E)-3-hydroxyprop-1-enyl]-2-methoxybenzoic acid
CID 101130006
4-(3-hydroxyprop-1-enyl)-2-methoxybenzoic acid
CID 169453817
5-[[4-methoxy-3-[(3-methoxyphenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600103

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid (CID 168598545) is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid is COc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1C(=O)O.
What is the InChIKey of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid?
The InChIKey is XCOZCUPBVMJSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O7/c1-15(2)21-13(18)10(14(19)22-15)6-8-4-5-9(12(16)17)11(7-8)20-3/h4-7H,1-3H3,(H,16,17).
What are the key properties of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid?
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid has a molecular weight of 306.27 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 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]-2-methoxybenzoic acid is sourced from PubChem (CID 168598545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).