(3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

C13H22O4 — CID 121368423

IUPAC(3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(=O)C1(C)C
InChIInChI=1S/C13H22O4/c1-7-11(2,3)9(14)17-13(6)8-16-10(15)12(13,4)5/h7-8H2,1-6H3
InChIKeyBUCCZWCDQPLBQE-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds3

About (3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

(3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 121368423) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID121368423
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)COC(=O)C1(C)C
InChIInChI=1S/C13H22O4/c1-7-11(2,3)9(14)17-13(6)8-16-10(15)12(13,4)5/h7-8H2,1-6H3
InChIKeyBUCCZWCDQPLBQE-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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

Analyze (3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate
CID 163658734
(1,2,5-trimethyl-2-bicyclo[3.1.0]hexanyl) 2,2-dimethylbutanoate
CID 159484080
(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 90936683
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
(1,2-dimethyl-2-bicyclo[3.1.0]hexanyl) 2,2-dimethylbutanoate
CID 159484078
[4,4-difluoro-5-(hydroperoxymethyl)-3-methyl-5-(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 121274478
[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-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 59815529
(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethane
CID 123818248
[1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 20686217
(3-ethyl-2-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 118546509
2-(3-methoxy-5-oxooxolan-3-yl)propan-2-yl 2,2-dimethylbutanoate
CID 23561928

Frequently Asked Questions

What is the IUPAC name of (3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 121368423) is (3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)COC(=O)C1(C)C.
What is the InChIKey of (3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is BUCCZWCDQPLBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-7-11(2,3)9(14)17-13(6)8-16-10(15)12(13,4)5/h7-8H2,1-6H3.
What are the key properties of (3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
(3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 121368423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).