methyl 3-methoxy-5-oxohexanoate

C8H14O4 — CID 166967447

IUPACmethyl 3-methoxy-5-oxohexanoate
SMILESCOC(=O)CC(CC(C)=O)OC
InChIInChI=1S/C8H14O4/c1-6(9)4-7(11-2)5-8(10)12-3/h7H,4-5H2,1-3H3
InChIKeyZZCIXYFJSGPWAJ-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.54
Rot. Bonds5

About methyl 3-methoxy-5-oxohexanoate

methyl 3-methoxy-5-oxohexanoate (PubChem CID 166967447) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl 3-methoxy-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 3-methoxy-5-oxohexanoate
PubChem CID166967447
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl 3-methoxy-5-oxohexanoate
SMILESCOC(=O)CC(CC(C)=O)OC
InChIInChI=1S/C8H14O4/c1-6(9)4-7(11-2)5-8(10)12-3/h7H,4-5H2,1-3H3
InChIKeyZZCIXYFJSGPWAJ-UHFFFAOYSA-N
XLogP0.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3,5-dimethoxy-5-oxopentanoic acid
CID 14895219
methyl 3-methyl-5-oxohexanoate
CID 13198405
methane;3-methoxy-5-oxohexanoate;rubidium(1+)
CID 157420385
4-methoxyhexan-2-one;3-methoxypentanoic acid
CID 157200389
4-methoxyundecan-2-one
CID 14005013
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl (3S,5R)-3,5-diacetyloxy-8-oxononanoate
CID 71665499
methyl 3,4-di(propanoyloxy)butanoate
CID 139957469
(4R)-4-methoxypentan-2-one
CID 10749159
methyl 3,3-dichloropropanoate
CID 522760
methyl 3,4-dimethylpentanoate
CID 554058

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-5-oxohexanoate?
The IUPAC name of methyl 3-methoxy-5-oxohexanoate (CID 166967447) is methyl 3-methoxy-5-oxohexanoate.
What is the SMILES notation for methyl 3-methoxy-5-oxohexanoate?
The canonical SMILES for methyl 3-methoxy-5-oxohexanoate is COC(=O)CC(CC(C)=O)OC.
What is the InChIKey of methyl 3-methoxy-5-oxohexanoate?
The InChIKey is ZZCIXYFJSGPWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-6(9)4-7(11-2)5-8(10)12-3/h7H,4-5H2,1-3H3.
What are the key properties of methyl 3-methoxy-5-oxohexanoate?
methyl 3-methoxy-5-oxohexanoate has a molecular weight of 174.20 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-5-oxohexanoate is sourced from PubChem (CID 166967447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).