(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate

C13H22O4 — CID 118546530

IUPAC(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)CC(=O)OC1C(C)C
InChIInChI=1S/C13H22O4/c1-6-9(4)12(15)17-13(5)7-10(14)16-11(13)8(2)3/h8-9,11H,6-7H2,1-5H3
InChIKeyIMTIGJQSMLORNI-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds4

About (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate

(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate (PubChem CID 118546530) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
PubChem CID118546530
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)CC(=O)OC1C(C)C
InChIInChI=1S/C13H22O4/c1-6-9(4)12(15)17-13(5)7-10(14)16-11(13)8(2)3/h8-9,11H,6-7H2,1-5H3
InChIKeyIMTIGJQSMLORNI-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethyl-5-oxo-3-propan-2-yloxolan-3-yl) 2-methylbutanoate
CID 118546512
(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
(2,3-dimethyl-5-oxooxolan-3-yl) 2-methylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-3-yl) 2-methylbutanoate;(3,5,5-trimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 157237708
(8-methyl-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
CID 23531628
[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2-methylbutanoate
CID 20721989
(1,2,2,5-tetramethylcyclopentyl) 2-methylbutanoate
CID 18731038
(1-pentan-3-ylcyclopentyl) 2-methylbutanoate
CID 121368391
(8-methoxy-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
CID 23518173
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-methylbutanoate
CID 157355190
[6-cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate;[3,3,5,5-tetrafluoro-4-hydroxy-6-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate
CID 90828704
[(2S,3R,4R)-2,3-dimethyl-6-oxooxan-4-yl]methyl (2R)-2-methylbutanoate
CID 162819117
[(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate
CID 122232898

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate?
The IUPAC name of (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate (CID 118546530) is (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate.
What is the SMILES notation for (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate?
The canonical SMILES for (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate is CCC(C)C(=O)OC1(C)CC(=O)OC1C(C)C.
What is the InChIKey of (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate?
The InChIKey is IMTIGJQSMLORNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-9(4)12(15)17-13(5)7-10(14)16-11(13)8(2)3/h8-9,11H,6-7H2,1-5H3.
What are the key properties of (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate?
(3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-2-propan-2-yloxolan-3-yl) 2-methylbutanoate is sourced from PubChem (CID 118546530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).