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

C12H18O6 — CID 23004044

IUPAC5-(5-methoxypentanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOCCCCC(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H18O6/c1-12(2)17-10(14)9(11(15)18-12)8(13)6-4-5-7-16-3/h9H,4-7H2,1-3H3
InChIKeyQZKNSJFGFGWXQR-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.82
Rot. Bonds6

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

5-(5-methoxypentanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 23004044) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 5-(5-methoxypentanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(5-methoxypentanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID23004044
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name5-(5-methoxypentanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOCCCCC(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H18O6/c1-12(2)17-10(14)9(11(15)18-12)8(13)6-4-5-7-16-3/h9H,4-7H2,1-3H3
InChIKeyQZKNSJFGFGWXQR-UHFFFAOYSA-N
XLogP0.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxypentanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(5-methoxypentanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 23004044) is 5-(5-methoxypentanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(5-methoxypentanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(5-methoxypentanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is COCCCCC(=O)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-(5-methoxypentanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is QZKNSJFGFGWXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-12(2)17-10(14)9(11(15)18-12)8(13)6-4-5-7-16-3/h9H,4-7H2,1-3H3.
What are the key properties of 5-(5-methoxypentanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(5-methoxypentanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 258.27 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxypentanoyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 23004044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).