methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate

C8H12O4 — CID 86198190

IUPACmethyl 2-(3-methyl-2-oxooxolan-3-yl)acetate
SMILESCOC(=O)CC1(C)CCOC1=O
InChIInChI=1S/C8H12O4/c1-8(5-6(9)11-2)3-4-12-7(8)10/h3-5H2,1-2H3
InChIKeyQSZNSCKKRIYBLP-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.50
Rot. Bonds2

About methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate

methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate (PubChem CID 86198190) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-2-oxooxolan-3-yl)acetate
PubChem CID86198190
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 2-(3-methyl-2-oxooxolan-3-yl)acetate
SMILESCOC(=O)CC1(C)CCOC1=O
InChIInChI=1S/C8H12O4/c1-8(5-6(9)11-2)3-4-12-7(8)10/h3-5H2,1-2H3
InChIKeyQSZNSCKKRIYBLP-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate?
The IUPAC name of methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate (CID 86198190) is methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate.
What is the SMILES notation for methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate?
The canonical SMILES for methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate is COC(=O)CC1(C)CCOC1=O.
What is the InChIKey of methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate?
The InChIKey is QSZNSCKKRIYBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(5-6(9)11-2)3-4-12-7(8)10/h3-5H2,1-2H3.
What are the key properties of methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate?
methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate has a molecular weight of 172.18 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-2-oxooxolan-3-yl)acetate is sourced from PubChem (CID 86198190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).