ethyl 5-methoxy-4-oxohexanoate

C9H16O4 — CID 79616485

IUPACethyl 5-methoxy-4-oxohexanoate
SMILESCCOC(=O)CCC(=O)C(C)OC
InChIInChI=1S/C9H16O4/c1-4-13-9(11)6-5-8(10)7(2)12-3/h7H,4-6H2,1-3H3
InChIKeyLTOPWSALKTVDFW-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.93
Rot. Bonds6

About ethyl 5-methoxy-4-oxohexanoate

ethyl 5-methoxy-4-oxohexanoate (PubChem CID 79616485) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl 5-methoxy-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 5-methoxy-4-oxohexanoate
PubChem CID79616485
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl 5-methoxy-4-oxohexanoate
SMILESCCOC(=O)CCC(=O)C(C)OC
InChIInChI=1S/C9H16O4/c1-4-13-9(11)6-5-8(10)7(2)12-3/h7H,4-6H2,1-3H3
InChIKeyLTOPWSALKTVDFW-UHFFFAOYSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-4-oxohexanoate?
The IUPAC name of ethyl 5-methoxy-4-oxohexanoate (CID 79616485) is ethyl 5-methoxy-4-oxohexanoate.
What is the SMILES notation for ethyl 5-methoxy-4-oxohexanoate?
The canonical SMILES for ethyl 5-methoxy-4-oxohexanoate is CCOC(=O)CCC(=O)C(C)OC.
What is the InChIKey of ethyl 5-methoxy-4-oxohexanoate?
The InChIKey is LTOPWSALKTVDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-13-9(11)6-5-8(10)7(2)12-3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 5-methoxy-4-oxohexanoate?
ethyl 5-methoxy-4-oxohexanoate has a molecular weight of 188.22 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-4-oxohexanoate is sourced from PubChem (CID 79616485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).