5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H16O5 — CID 665538

IUPAC5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(CC2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C14H16O5/c1-14(2)18-12(15)11(13(16)19-14)8-9-4-6-10(17-3)7-5-9/h4-7,11H,8H2,1-3H3
InChIKeyQVRJFMPDKSMYSN-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.69
Rot. Bonds3

About 5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 665538) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID665538
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(CC2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C14H16O5/c1-14(2)18-12(15)11(13(16)19-14)8-9-4-6-10(17-3)7-5-9/h4-7,11H,8H2,1-3H3
InChIKeyQVRJFMPDKSMYSN-UHFFFAOYSA-N
XLogP1.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 665538) is 5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc(CC2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is QVRJFMPDKSMYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-14(2)18-12(15)11(13(16)19-14)8-9-4-6-10(17-3)7-5-9/h4-7,11H,8H2,1-3H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 264.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 665538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).