2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one

C12H20O3 — CID 14739289

IUPAC2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one
SMILESCCCC1=C(C)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C12H20O3/c1-6-7-9-8(2)14-11(12(3,4)5)15-10(9)13/h11H,6-7H2,1-5H3
InChIKeyWSBTURVSKSKIJF-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.01
Rot. Bonds2

About 2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one

2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one (PubChem CID 14739289) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one
PubChem CID14739289
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one
SMILESCCCC1=C(C)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C12H20O3/c1-6-7-9-8(2)14-11(12(3,4)5)15-10(9)13/h11H,6-7H2,1-5H3
InChIKeyWSBTURVSKSKIJF-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-tert-butyl-5-(2,2-dimethylpropanoyl)-2-methyl-4H-1,3-dioxin-4-one
CID 11834637
2-ethyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
CID 54249415
Methyl 6-tert-butyl-2-ethoxy-4-oxo-2,3-dihydropyran-5-carboxylate
CID 101117299
methyl (2R,4R)-2-ethoxy-4-ethyl-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506602
methyl (2R,4S)-2-ethoxy-4-ethyl-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506603
Ethyl 2-(methoxymethoxy)cyclohexene-1-carboxylate
CID 131851758
3-Ethoxy-5,6-dimethyl-4,7-dihydro-2-benzofuran-1(3h)-one
CID 132281305
2-methyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
CID 134919691
ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate
CID 134932836
Ethyl 2-(methoxymethoxy)cyclopentene-1-carboxylate
CID 134986294
2-tert-butyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
CID 573789
2-tert-Butyl-5,6,7,8-tetrahydro-4H-1,3-benzodioxin-4-one
CID 580606

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one?
The IUPAC name of 2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one (CID 14739289) is 2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one.
What is the SMILES notation for 2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one?
The canonical SMILES for 2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one is CCCC1=C(C)OC(C(C)(C)C)OC1=O.
What is the InChIKey of 2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one?
The InChIKey is WSBTURVSKSKIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-7-9-8(2)14-11(12(3,4)5)15-10(9)13/h11H,6-7H2,1-5H3.
What are the key properties of 2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one?
2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one has a molecular weight of 212.29 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methyl-5-propyl-1,3-dioxin-4-one is sourced from PubChem (CID 14739289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).