ethyl 3-oxoheptanoate

C9H16O3 — CID 559036

IUPACethyl 3-oxoheptanoate
SMILESCCCCC(=O)CC(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-5-6-8(10)7-9(11)12-4-2/h3-7H2,1-2H3
InChIKeyUKRVECBFDMVBPU-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.70
Rot. Bonds6

About ethyl 3-oxoheptanoate

ethyl 3-oxoheptanoate (PubChem CID 559036) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 3-oxoheptanoate.

Molecular Properties

Compound Nameethyl 3-oxoheptanoate
PubChem CID559036
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 3-oxoheptanoate
SMILESCCCCC(=O)CC(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-5-6-8(10)7-9(11)12-4-2/h3-7H2,1-2H3
InChIKeyUKRVECBFDMVBPU-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-oxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 3,16-dioxooctadecanedioate
CID 23533061
methyl 3-oxoheptanoate
CID 546075
ethyl 7-methyl-3-oxooct-7-enoate
CID 86161613
butyl 3-oxodecanoate
CID 101282177
ethyl 3-oxodec-9-enoate
CID 10036105
butane;diethyl propanedioate
CID 87110467
(ethyl 3-hydroxypropanoate);hexane
CID 173284299
ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate
CID 42626259
ethyl 3-hydroxypropanoate;heptane
CID 18415145
diethyl oxalate;heptan-3-one
CID 174811916
ethyl 6-cyclohexyl-3-oxohexanoate
CID 101146928
ethyl 2-(pentanoylamino)acetate
CID 4279931

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxoheptanoate?
The IUPAC name of ethyl 3-oxoheptanoate (CID 559036) is ethyl 3-oxoheptanoate.
What is the SMILES notation for ethyl 3-oxoheptanoate?
The canonical SMILES for ethyl 3-oxoheptanoate is CCCCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-oxoheptanoate?
The InChIKey is UKRVECBFDMVBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-5-6-8(10)7-9(11)12-4-2/h3-7H2,1-2H3.
What are the key properties of ethyl 3-oxoheptanoate?
ethyl 3-oxoheptanoate has a molecular weight of 172.22 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxoheptanoate is sourced from PubChem (CID 559036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).