methyl 2-(4-oxooxan-3-yl)acetate

C8H12O4 — CID 84654377

IUPACmethyl 2-(4-oxooxan-3-yl)acetate
SMILESCOC(=O)CC1COCCC1=O
InChIInChI=1S/C8H12O4/c1-11-8(10)4-6-5-12-3-2-7(6)9/h6H,2-5H2,1H3
InChIKeyFLMVCEBUYZOLLJ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.16
Rot. Bonds2

About methyl 2-(4-oxooxan-3-yl)acetate

methyl 2-(4-oxooxan-3-yl)acetate (PubChem CID 84654377) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 2-(4-oxooxan-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-oxooxan-3-yl)acetate
PubChem CID84654377
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 2-(4-oxooxan-3-yl)acetate
SMILESCOC(=O)CC1COCCC1=O
InChIInChI=1S/C8H12O4/c1-11-8(10)4-6-5-12-3-2-7(6)9/h6H,2-5H2,1H3
InChIKeyFLMVCEBUYZOLLJ-UHFFFAOYSA-N
XLogP0.16
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 ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-Diethyl 2,3-diacetylbutanedioate
CID 95399
Ethyl 2-acetyl-4-oxovalerate
CID 3084847
Butanedioic acid, 2-(1-oxobutyl)-, 1,4-diethyl ester
CID 170467
Ethyl 3-(oxan-4-yl)-3-oxopropanoate
CID 23144053
Methyl 3-(oxan-4-yl)-3-oxopropanoate
CID 11694022
Ethyl 3-ethyl-4-oxohexanoate
CID 545126
Diethyl 2-prop-1-ylsuccinate
CID 21856079
3-Acetyloxane-2,4-dione
CID 11768807
Ethyl 3-methyl-4-oxohexanoate
CID 13046596
4-Ethyl 1-methyl 2-acetylsuccinate
CID 15013217
2-(4-Oxooxan-3-yl)acetic acid
CID 21911144
3-(2-Oxopropyl)oxan-2-one
CID 68719785

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-oxooxan-3-yl)acetate?
The IUPAC name of methyl 2-(4-oxooxan-3-yl)acetate (CID 84654377) is methyl 2-(4-oxooxan-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-oxooxan-3-yl)acetate?
The canonical SMILES for methyl 2-(4-oxooxan-3-yl)acetate is COC(=O)CC1COCCC1=O.
What is the InChIKey of methyl 2-(4-oxooxan-3-yl)acetate?
The InChIKey is FLMVCEBUYZOLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-11-8(10)4-6-5-12-3-2-7(6)9/h6H,2-5H2,1H3.
What are the key properties of methyl 2-(4-oxooxan-3-yl)acetate?
methyl 2-(4-oxooxan-3-yl)acetate has a molecular weight of 172.18 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxooxan-3-yl)acetate is sourced from PubChem (CID 84654377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).