ethyl 2-diazo-3-oxononanoate

C11H18N2O3 — CID 137280982

IUPACethyl 2-diazo-3-oxononanoate
SMILESCCCCCCC(=O)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C11H18N2O3/c1-3-5-6-7-8-9(14)10(13-12)11(15)16-4-2/h3-8H2,1-2H3
InChIKeyBQBGYTVTOODDRK-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.76
Rot. Bonds8

About ethyl 2-diazo-3-oxononanoate

ethyl 2-diazo-3-oxononanoate (PubChem CID 137280982) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 2-diazo-3-oxononanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-oxononanoate
PubChem CID137280982
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl 2-diazo-3-oxononanoate
SMILESCCCCCCC(=O)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C11H18N2O3/c1-3-5-6-7-8-9(14)10(13-12)11(15)16-4-2/h3-8H2,1-2H3
InChIKeyBQBGYTVTOODDRK-UHFFFAOYSA-N
XLogP1.76
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze ethyl 2-diazo-3-oxononanoate 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

methyl 2-diazo-3-oxononanoate
CID 139842645
ethyl 2-diazoundecanoate
CID 85177216
ethyl 2-oxoheptanoate
CID 11745091
ethyl 4-chloro-2-diazo-3-oxobutanoate
CID 71421010
ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate
CID 71335274
ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate
CID 135762581
ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate
CID 102293053
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
6-diazotridecan-7-one
CID 85353104
ethyl 2-methylideneicosanoate
CID 22336431
1-O-deca-3,4-dienyl 3-O-ethyl 2-diazopropanedioate
CID 102431348
nonatriacontane-16,17-dione
CID 175447711

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-oxononanoate?
The IUPAC name of ethyl 2-diazo-3-oxononanoate (CID 137280982) is ethyl 2-diazo-3-oxononanoate.
What is the SMILES notation for ethyl 2-diazo-3-oxononanoate?
The canonical SMILES for ethyl 2-diazo-3-oxononanoate is CCCCCCC(=O)C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl 2-diazo-3-oxononanoate?
The InChIKey is BQBGYTVTOODDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-5-6-7-8-9(14)10(13-12)11(15)16-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 2-diazo-3-oxononanoate?
ethyl 2-diazo-3-oxononanoate has a molecular weight of 226.28 g/mol, XLogP of 1.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-oxononanoate is sourced from PubChem (CID 137280982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).