(2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate

C13H22O4 — CID 71189001

IUPAC(2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate
SMILESCCC(C)(C)CCC(=O)OC1CC(=O)OC1C
InChIInChI=1S/C13H22O4/c1-5-13(3,4)7-6-11(14)17-10-8-12(15)16-9(10)2/h9-10H,5-8H2,1-4H3
InChIKeyBETVUDGENMBJKY-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.45
Rot. Bonds5

About (2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate

(2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate (PubChem CID 71189001) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate.

Molecular Properties

Compound Name(2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate
PubChem CID71189001
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate
SMILESCCC(C)(C)CCC(=O)OC1CC(=O)OC1C
InChIInChI=1S/C13H22O4/c1-5-13(3,4)7-6-11(14)17-10-8-12(15)16-9(10)2/h9-10H,5-8H2,1-4H3
InChIKeyBETVUDGENMBJKY-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] hexanoate
CID 155558838
(+)-Blastmycinone
CID 10999679
2-(4,4-Diethyl-5-oxooxolan-2-yl)ethyl propanoate
CID 76315754
(4,4-Diethyl-5-oxooxolan-2-yl)methyl propanoate
CID 76326638
Ethyl 3-butyl-2-oxotetrahydrofuran-3-carboxylate
CID 253683
Ethyl tetrahydro-2-methyl-5-oxofuran-2-acetate
CID 86068
(3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one
CID 162187006
Ethyl 2-oxo-3-propyloxolane-3-carboxylate
CID 257367
Ethyl 5-methyl-2-oxo-3-propyltetrahydrofuran-3-carboxylate
CID 3637605
Ethyl 2-(4,4-dimethyloxolan-2-yl)acetate
CID 9989973
Ethyl 2-(3,3-dimethyloxolan-2-yl)acetate
CID 10241530
3-Ethyl-5-methyl-2-oxo-tetrahydro-furan-3-carboxylic acid ethyl ester
CID 129659234

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate?
The IUPAC name of (2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate (CID 71189001) is (2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate.
What is the SMILES notation for (2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate?
The canonical SMILES for (2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate is CCC(C)(C)CCC(=O)OC1CC(=O)OC1C.
What is the InChIKey of (2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate?
The InChIKey is BETVUDGENMBJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-13(3,4)7-6-11(14)17-10-8-12(15)16-9(10)2/h9-10H,5-8H2,1-4H3.
What are the key properties of (2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate?
(2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate has a molecular weight of 242.31 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxooxolan-3-yl) 4,4-dimethylhexanoate is sourced from PubChem (CID 71189001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).