methyl 4-methoxy-5-oxohexanoate

C8H14O4 — CID 54395752

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

About methyl 4-methoxy-5-oxohexanoate

methyl 4-methoxy-5-oxohexanoate (PubChem CID 54395752) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl 4-methoxy-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 4-methoxy-5-oxohexanoate
PubChem CID54395752
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl 4-methoxy-5-oxohexanoate
SMILESCOC(=O)CCC(OC)C(C)=O
InChIInChI=1S/C8H14O4/c1-6(9)7(11-2)4-5-8(10)12-3/h7H,4-5H2,1-3H3
InChIKeyVJURAUPJICZZIF-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-5-oxohexanoate?
The IUPAC name of methyl 4-methoxy-5-oxohexanoate (CID 54395752) is methyl 4-methoxy-5-oxohexanoate.
What is the SMILES notation for methyl 4-methoxy-5-oxohexanoate?
The canonical SMILES for methyl 4-methoxy-5-oxohexanoate is COC(=O)CCC(OC)C(C)=O.
What is the InChIKey of methyl 4-methoxy-5-oxohexanoate?
The InChIKey is VJURAUPJICZZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-6(9)7(11-2)4-5-8(10)12-3/h7H,4-5H2,1-3H3.
What are the key properties of methyl 4-methoxy-5-oxohexanoate?
methyl 4-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 4-methoxy-5-oxohexanoate is sourced from PubChem (CID 54395752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).