5-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H22O7 — CID 118120104

IUPAC5-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOCC(CCCC(=O)C1C(=O)OC(C)(C)OC1=O)OC
InChIInChI=1S/C14H22O7/c1-14(2)20-12(16)11(13(17)21-14)10(15)7-5-6-9(19-4)8-18-3/h9,11H,5-8H2,1-4H3
InChIKeyDDGOMUYBTMDLGK-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.84
Rot. Bonds8

About 5-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 118120104) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is 5-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID118120104
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name5-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOCC(CCCC(=O)C1C(=O)OC(C)(C)OC1=O)OC
InChIInChI=1S/C14H22O7/c1-14(2)20-12(16)11(13(17)21-14)10(15)7-5-6-9(19-4)8-18-3/h9,11H,5-8H2,1-4H3
InChIKeyDDGOMUYBTMDLGK-UHFFFAOYSA-N
XLogP0.84
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 118120104) is 5-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is COCC(CCCC(=O)C1C(=O)OC(C)(C)OC1=O)OC.
What is the InChIKey of 5-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DDGOMUYBTMDLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7/c1-14(2)20-12(16)11(13(17)21-14)10(15)7-5-6-9(19-4)8-18-3/h9,11H,5-8H2,1-4H3.
What are the key properties of 5-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 302.32 g/mol, XLogP of 0.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dimethoxyhexanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 118120104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).