ethyl 6-methoxy-3-oxohexanoate

C9H16O4 — CID 54410939

IUPACethyl 6-methoxy-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CCCOC
InChIInChI=1S/C9H16O4/c1-3-13-9(11)7-8(10)5-4-6-12-2/h3-7H2,1-2H3
InChIKeyVUCFQBNPRHCETH-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.94
Rot. Bonds7

About ethyl 6-methoxy-3-oxohexanoate

ethyl 6-methoxy-3-oxohexanoate (PubChem CID 54410939) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl 6-methoxy-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-methoxy-3-oxohexanoate
PubChem CID54410939
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl 6-methoxy-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CCCOC
InChIInChI=1S/C9H16O4/c1-3-13-9(11)7-8(10)5-4-6-12-2/h3-7H2,1-2H3
InChIKeyVUCFQBNPRHCETH-UHFFFAOYSA-N
XLogP0.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methoxy-3-oxohexanoate?
The IUPAC name of ethyl 6-methoxy-3-oxohexanoate (CID 54410939) is ethyl 6-methoxy-3-oxohexanoate.
What is the SMILES notation for ethyl 6-methoxy-3-oxohexanoate?
The canonical SMILES for ethyl 6-methoxy-3-oxohexanoate is CCOC(=O)CC(=O)CCCOC.
What is the InChIKey of ethyl 6-methoxy-3-oxohexanoate?
The InChIKey is VUCFQBNPRHCETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-13-9(11)7-8(10)5-4-6-12-2/h3-7H2,1-2H3.
What are the key properties of ethyl 6-methoxy-3-oxohexanoate?
ethyl 6-methoxy-3-oxohexanoate has a molecular weight of 188.22 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methoxy-3-oxohexanoate is sourced from PubChem (CID 54410939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).