(3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

C13H22O4 — CID 118546509

IUPAC(3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC)CC(=O)OC1C
InChIInChI=1S/C13H22O4/c1-6-12(4,5)11(15)17-13(7-2)8-10(14)16-9(13)3/h9H,6-8H2,1-5H3
InChIKeyTVBCMZHMJXDACN-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.45
Rot. Bonds4

About (3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

(3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 118546509) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID118546509
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC)CC(=O)OC1C
InChIInChI=1S/C13H22O4/c1-6-12(4,5)11(15)17-13(7-2)8-10(14)16-9(13)3/h9H,6-8H2,1-5H3
InChIKeyTVBCMZHMJXDACN-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 118546509) is (3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CC)CC(=O)OC1C.
What is the InChIKey of (3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is TVBCMZHMJXDACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-12(4,5)11(15)17-13(7-2)8-10(14)16-9(13)3/h9H,6-8H2,1-5H3.
What are the key properties of (3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
(3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 242.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 118546509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).