[1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate

C16H26O6 — CID 20686217

IUPAC[1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(=O)OC1C(=O)OCC1(C)C
InChIInChI=1S/C16H26O6/c1-8-14(2,3)12(18)22-16(6,7)13(19)21-10-11(17)20-9-15(10,4)5/h10H,8-9H2,1-7H3
InChIKeyICSBGVKQPLJUEK-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.24
Rot. Bonds5

About [1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate

[1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate (PubChem CID 20686217) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is [1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
PubChem CID20686217
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name[1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(=O)OC1C(=O)OCC1(C)C
InChIInChI=1S/C16H26O6/c1-8-14(2,3)12(18)22-16(6,7)13(19)21-10-11(17)20-9-15(10,4)5/h10H,8-9H2,1-7H3
InChIKeyICSBGVKQPLJUEK-UHFFFAOYSA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate
CID 11109577
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4-methoxy-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate
CID 161184666
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-2-oxooxolan-3-yl) 2-methylbutanoate;(3-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3-methyl-2-oxooxolan-3-yl) 2-methylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2-methylbutanoate
CID 158714532
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 160580159
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate
CID 134988547
(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate
CID 20686246
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-3-methylbutanoate
CID 15517932
(4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
CID 70888183
(4,4-dimethyl-2-oxooxolan-3-yl) 2-morpholin-4-ylacetate
CID 170264942
[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 121337000
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-2,4-dimethylpent-2-enoate
CID 11287907

Frequently Asked Questions

What is the IUPAC name of [1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate (CID 20686217) is [1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1C(=O)OCC1(C)C.
What is the InChIKey of [1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is ICSBGVKQPLJUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-8-14(2,3)12(18)22-16(6,7)13(19)21-10-11(17)20-9-15(10,4)5/h10H,8-9H2,1-7H3.
What are the key properties of [1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
[1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 314.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 20686217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).