(5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate

C13H22O4 — CID 163753994

IUPAC(5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate
SMILESCCCC1(C)CC(OC(=O)C(C)(C)C)C(=O)O1
InChIInChI=1S/C13H22O4/c1-6-7-13(5)8-9(10(14)17-13)16-11(15)12(2,3)4/h9H,6-8H2,1-5H3
InChIKeyLSLNFBBINIOWOY-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.45
Rot. Bonds3

About (5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate

(5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate (PubChem CID 163753994) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate
PubChem CID163753994
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate
SMILESCCCC1(C)CC(OC(=O)C(C)(C)C)C(=O)O1
InChIInChI=1S/C13H22O4/c1-6-7-13(5)8-9(10(14)17-13)16-11(15)12(2,3)4/h9H,6-8H2,1-5H3
InChIKeyLSLNFBBINIOWOY-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 58676266
1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59083544
(3-hydroxy-3-methylcyclobutyl) 2,2-dimethylpropanoate
CID 118138159
(3R,5S)-3-[(4-fluorophenyl)methyl]-5-methyl-5-propyloxolan-2-one
CID 57005582
(2,2-dimethyl-8-oxo-10-propyl-5,6-dihydropyrano[2,3-h]chromen-5-yl) 2,2-dimethylpropanoate
CID 70127415
[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-2-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
CID 163934506
[(1S,2S,5S,7S)-7-(2,2-dimethylpropanoyloxy)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 102475111
3-amino-5,5-dipropyloxolan-2-one
CID 14320934
(2-oxooxolan-3-yl) 2,3-dimethyl-2-propylpentanoate
CID 163604327
[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 163555650
(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate
CID 59863867
3-hydroxy-5-methyl-5-(2-methylpropyl)oxolan-2-one
CID 139987843

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate?
The IUPAC name of (5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate (CID 163753994) is (5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate is CCCC1(C)CC(OC(=O)C(C)(C)C)C(=O)O1.
What is the InChIKey of (5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate?
The InChIKey is LSLNFBBINIOWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-7-13(5)8-9(10(14)17-13)16-11(15)12(2,3)4/h9H,6-8H2,1-5H3.
What are the key properties of (5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate?
(5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate has a molecular weight of 242.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 163753994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).