(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

C25H42O8 — CID 90936683

IUPAC(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CC(=O)OC1(C)C.CCC(C)(C)C(=O)OC1CC(=O)OC1(C)C
InChIInChI=1S/C13H22O4.C12H20O4/c1-7-11(2,3)10(15)17-13(6)8-9(14)16-12(13,4)5;1-6-11(2,3)10(14)15-8-7-9(13)16-12(8,4)5/h7-8H2,1-6H3;8H,6-7H2,1-5H3
InChIKeyIKSMESIBSNZOGY-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.51
Rot. Bonds6

About (2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 90936683) has the molecular formula C25H42O8 and a molecular weight of 470.60 g/mol. Its IUPAC name is (2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID90936683
Molecular FormulaC25H42O8
Molecular Weight470.60 g/mol
Exact Mass470.29
IUPAC Name(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CC(=O)OC1(C)C.CCC(C)(C)C(=O)OC1CC(=O)OC1(C)C
InChIInChI=1S/C13H22O4.C12H20O4/c1-7-11(2,3)10(15)17-13(6)8-9(14)16-12(13,4)5;1-6-11(2,3)10(14)15-8-7-9(13)16-12(8,4)5/h7-8H2,1-6H3;8H,6-7H2,1-5H3
InChIKeyIKSMESIBSNZOGY-UHFFFAOYSA-N
XLogP4.51
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.51
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

(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2-methylbutanoate
CID 161265012
3,3-dimethyloxolan-2-one;(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;3,3,5,5-tetramethyloxolan-2-one;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 160915397
3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 160924170
(3-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 90921748
(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;methane;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl)methyl 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 161362805
(1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate
CID 59440492
(3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 121368423
(4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 59815529
(3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 118546509
(1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate
CID 163658734
1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 5-O-[2-(3-hydroxy-1-adamantyl)propan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 22964829
3-O-(3-hydroxy-1-adamantyl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1-O-(2,2,3-trimethyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20622081

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 90936683) is (2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CC(=O)OC1(C)C.CCC(C)(C)C(=O)OC1CC(=O)OC1(C)C.
What is the InChIKey of (2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is IKSMESIBSNZOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4.C12H20O4/c1-7-11(2,3)10(15)17-13(6)8-9(14)16-12(13,4)5;1-6-11(2,3)10(14)15-8-7-9(13)16-12(8,4)5/h7-8H2,1-6H3;8H,6-7H2,1-5H3.
What are the key properties of (2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 470.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 90936683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).