4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde

C15H14O6 — CID 59067231

IUPAC4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde
SMILESCC1(C)OC(=O)C(C(=O)Cc2ccc(C=O)cc2)C(=O)O1
InChIInChI=1S/C15H14O6/c1-15(2)20-13(18)12(14(19)21-15)11(17)7-9-3-5-10(8-16)6-4-9/h3-6,8,12H,7H2,1-2H3
InChIKeyHDMQMMJGKMGDHF-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.06
Rot. Bonds4

About 4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde

4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde (PubChem CID 59067231) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is 4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde
PubChem CID59067231
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde
SMILESCC1(C)OC(=O)C(C(=O)Cc2ccc(C=O)cc2)C(=O)O1
InChIInChI=1S/C15H14O6/c1-15(2)20-13(18)12(14(19)21-15)11(17)7-9-3-5-10(8-16)6-4-9/h3-6,8,12H,7H2,1-2H3
InChIKeyHDMQMMJGKMGDHF-UHFFFAOYSA-N
XLogP1.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde?
The IUPAC name of 4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde (CID 59067231) is 4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde.
What is the SMILES notation for 4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde?
The canonical SMILES for 4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde is CC1(C)OC(=O)C(C(=O)Cc2ccc(C=O)cc2)C(=O)O1.
What is the InChIKey of 4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde?
The InChIKey is HDMQMMJGKMGDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c1-15(2)20-13(18)12(14(19)21-15)11(17)7-9-3-5-10(8-16)6-4-9/h3-6,8,12H,7H2,1-2H3.
What are the key properties of 4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde?
4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde has a molecular weight of 290.27 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-oxoethyl]benzaldehyde is sourced from PubChem (CID 59067231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).