2,2-dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one

C12H18O4 — CID 71533903

IUPAC2,2-dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one
SMILESCC(C)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C12H18O4/c1-8(2)5-9(13)6-10-7-11(14)16-12(3,4)15-10/h7-8H,5-6H2,1-4H3
InChIKeyMYEVULSMPUWJQM-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.19
Rot. Bonds4

About 2,2-dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one

2,2-dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one (PubChem CID 71533903) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one
PubChem CID71533903
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2,2-dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one
SMILESCC(C)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C12H18O4/c1-8(2)5-9(13)6-10-7-11(14)16-12(3,4)15-10/h7-8H,5-6H2,1-4H3
InChIKeyMYEVULSMPUWJQM-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Hydroxy-6-(4-methyl-2-oxopentyl)-2H-pyran-2-one
CID 54740332
6-(4-Methyl-2-oxopentyl)-4-hydroxy-2-pyrone
CID 25201173
2,2-Dimethyl-6-(3-methyl-2-oxobutyl)-1,3-dioxin-4-one
CID 11206618
6-(3,3-Dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 11264626
1-(2,2-Dimethyl-6-oxo-1,3-dioxin-4-yl)pentane-2,4-dione
CID 45103272
2,2-Dimethyl-6-(3-oxobutan-2-yl)-1,3-dioxin-4-one
CID 134846449
(7E,11E)-5-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-8,12,16-trimethylheptadeca-7,11,15-triene-2,4-dione
CID 138970034
2,2-Dimethyl-6-(4-oxopentyl)-1,3-dioxin-4-one
CID 14559528
6-(2-Cyclopropyl-2-oxoethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 59756036
2,2-Dimethyl-6-(2-oxoheptyl)-1,3-dioxin-4-one
CID 60140086
2,2-Dimethyl-6-(3-methylbutyl)-1,3-dioxin-4-one
CID 139754293
4-Methoxy-3-(3-methylbutanoyl)-6-(2-methylpropyl)pyran-2-one
CID 141881767

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one (CID 71533903) is 2,2-dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one is CC(C)CC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one?
The InChIKey is MYEVULSMPUWJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(2)5-9(13)6-10-7-11(14)16-12(3,4)15-10/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,2-dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one?
2,2-dimethyl-6-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one has a molecular weight of 226.27 g/mol, XLogP of 2.19, 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-(4-methyl-2-oxopentyl)-1,3-dioxin-4-one is sourced from PubChem (CID 71533903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).