2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one

C11H16O4 — CID 19096632

IUPAC2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one
SMILESCCCCC(=O)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H16O4/c1-4-5-6-8(12)9-7-10(13)15-11(2,3)14-9/h7H,4-6H2,1-3H3
InChIKeyOMSVCAUVLFMXCJ-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.94
Rot. Bonds4

About 2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one

2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one (PubChem CID 19096632) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one
PubChem CID19096632
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one
SMILESCCCCC(=O)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C11H16O4/c1-4-5-6-8(12)9-7-10(13)15-11(2,3)14-9/h7H,4-6H2,1-3H3
InChIKeyOMSVCAUVLFMXCJ-UHFFFAOYSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one (CID 19096632) is 2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one is CCCCC(=O)C1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one?
The InChIKey is OMSVCAUVLFMXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-5-6-8(12)9-7-10(13)15-11(2,3)14-9/h7H,4-6H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one?
2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one has a molecular weight of 212.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-pentanoyl-1,3-dioxin-4-one is sourced from PubChem (CID 19096632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).