1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C20H34O8 — CID 158325224

IUPAC1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1COCCO1
InChIInChI=1S/C10H18O4.C10H16O4/c1-4-10(2,3)9(11)14-8-7-12-5-6-13-8;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyGPIBAALKPPYCDX-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.62
Rot. Bonds6

About 1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 158325224) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is 1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID158325224
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1COCCO1
InChIInChI=1S/C10H18O4.C10H16O4/c1-4-10(2,3)9(11)14-8-7-12-5-6-13-8;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyGPIBAALKPPYCDX-UHFFFAOYSA-N
XLogP2.62
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate
CID 20686246
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91176528
(2-oxooxolan-3-yl) 3-(2,2-dimethylbutanoyloxy)-2-oxooxane-4-carboxylate
CID 155764572
3-(3,3-dimethylpent-1-en-2-yloxy)oxolan-2-one
CID 138466131
(2-oxooxolan-3-yl) 2-ethyl-2,4,4-trimethylpentanoate
CID 146917504
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate
CID 20776580
(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate
CID 167550898
bis(1,4-dioxan-2-yl) propanedioate
CID 66931654
[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 161315794
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)propan-2-ol;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 163561856
3,4-dihydro-2H-chromen-4-yl 2,2-dimethylbutanoate
CID 58031028
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 165010277

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of 1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 158325224) is 1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for 1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for 1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1COCCO1.
What is the InChIKey of 1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is GPIBAALKPPYCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C10H16O4/c1-4-10(2,3)9(11)14-8-7-12-5-6-13-8;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 402.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158325224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).