ethyl 6-ethoxy-3-oxohexanoate

C10H18O4 — CID 54181016

IUPACethyl 6-ethoxy-3-oxohexanoate
SMILESCCOCCCC(=O)CC(=O)OCC
InChIInChI=1S/C10H18O4/c1-3-13-7-5-6-9(11)8-10(12)14-4-2/h3-8H2,1-2H3
InChIKeyPBUDQLXAHLLVPF-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.33
Rot. Bonds8

About ethyl 6-ethoxy-3-oxohexanoate

ethyl 6-ethoxy-3-oxohexanoate (PubChem CID 54181016) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is ethyl 6-ethoxy-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-ethoxy-3-oxohexanoate
PubChem CID54181016
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nameethyl 6-ethoxy-3-oxohexanoate
SMILESCCOCCCC(=O)CC(=O)OCC
InChIInChI=1S/C10H18O4/c1-3-13-7-5-6-9(11)8-10(12)14-4-2/h3-8H2,1-2H3
InChIKeyPBUDQLXAHLLVPF-UHFFFAOYSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.33
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-ethoxy-3-oxohexanoate?
The IUPAC name of ethyl 6-ethoxy-3-oxohexanoate (CID 54181016) is ethyl 6-ethoxy-3-oxohexanoate.
What is the SMILES notation for ethyl 6-ethoxy-3-oxohexanoate?
The canonical SMILES for ethyl 6-ethoxy-3-oxohexanoate is CCOCCCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 6-ethoxy-3-oxohexanoate?
The InChIKey is PBUDQLXAHLLVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-3-13-7-5-6-9(11)8-10(12)14-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 6-ethoxy-3-oxohexanoate?
ethyl 6-ethoxy-3-oxohexanoate has a molecular weight of 202.25 g/mol, XLogP of 1.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethoxy-3-oxohexanoate is sourced from PubChem (CID 54181016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).