methyl 2-(3-methyl-5-oxooxolan-2-yl)acetate

C8H12O4 — CID 14472846

IUPACmethyl 2-(3-methyl-5-oxooxolan-2-yl)acetate
SMILESCOC(=O)CC1OC(=O)CC1C
InChIInChI=1S/C8H12O4/c1-5-3-8(10)12-6(5)4-7(9)11-2/h5-6H,3-4H2,1-2H3
InChIKeyCMMVSUYSICVYIU-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.50
Rot. Bonds2

About methyl 2-(3-methyl-5-oxooxolan-2-yl)acetate

methyl 2-(3-methyl-5-oxooxolan-2-yl)acetate (PubChem CID 14472846) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 2-(3-methyl-5-oxooxolan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-5-oxooxolan-2-yl)acetate
PubChem CID14472846
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 2-(3-methyl-5-oxooxolan-2-yl)acetate
SMILESCOC(=O)CC1OC(=O)CC1C
InChIInChI=1S/C8H12O4/c1-5-3-8(10)12-6(5)4-7(9)11-2/h5-6H,3-4H2,1-2H3
InChIKeyCMMVSUYSICVYIU-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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Related Compounds

3-Acetyl-5-methyloxolan-2-one
CID 97846
5-Methyl-4-hexanolide
CID 13382542
2(3H)-Furanone, dihydro-3-isopropyl-5-methyl-
CID 29717
Dihydro-5-methyl-3-propyl-2(3H)-furanone
CID 526141
5-Ethyl-4-methyloxolan-2-one
CID 13678507
Ethyl 3-oxo-3-(oxolan-3-yl)propanoate
CID 22831881
Methyl 3-oxo-3-(oxolan-3-yl)propanoate
CID 83681201
methyl (2R,3S,5S)-2-(3-methoxy-3-oxopropyl)-5-propyloxolane-3-carboxylate
CID 137640565
3-Propanoyldihydrofuran-2(3h)-one
CID 273143
2-(2-Methyl-butyl)-malonic acid diethyl ester
CID 12600621
2(3H)-Furanone, 5-ethyldihydro-3-methyl-
CID 567167
a-Butyrylbutyrolactone
CID 12647451

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-5-oxooxolan-2-yl)acetate?
The IUPAC name of methyl 2-(3-methyl-5-oxooxolan-2-yl)acetate (CID 14472846) is methyl 2-(3-methyl-5-oxooxolan-2-yl)acetate.
What is the SMILES notation for methyl 2-(3-methyl-5-oxooxolan-2-yl)acetate?
The canonical SMILES for methyl 2-(3-methyl-5-oxooxolan-2-yl)acetate is COC(=O)CC1OC(=O)CC1C.
What is the InChIKey of methyl 2-(3-methyl-5-oxooxolan-2-yl)acetate?
The InChIKey is CMMVSUYSICVYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-3-8(10)12-6(5)4-7(9)11-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 2-(3-methyl-5-oxooxolan-2-yl)acetate?
methyl 2-(3-methyl-5-oxooxolan-2-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-5-oxooxolan-2-yl)acetate is sourced from PubChem (CID 14472846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).