ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate

C12H21O6P — CID 86612914

IUPACethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)C1CC1)P(=O)(OCC)OCC
InChIInChI=1S/C12H21O6P/c1-4-16-12(14)11(10(13)9-7-8-9)19(15,17-5-2)18-6-3/h9,11H,4-8H2,1-3H3
InChIKeyTXLJRCUKUBGZNU-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.16
Rot. Bonds9

About ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate

ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate (PubChem CID 86612914) has the molecular formula C12H21O6P and a molecular weight of 292.27 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate
PubChem CID86612914
Molecular FormulaC12H21O6P
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Nameethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)C1CC1)P(=O)(OCC)OCC
InChIInChI=1S/C12H21O6P/c1-4-16-12(14)11(10(13)9-7-8-9)19(15,17-5-2)18-6-3/h9,11H,4-8H2,1-3H3
InChIKeyTXLJRCUKUBGZNU-UHFFFAOYSA-N
XLogP2.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate 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

1-cyclopropyl-2-diethoxyphosphorylpropan-1-one
CID 71426215
ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
CID 98182463
ethyl 2-(cyclopropanecarbonyl)pentanoate
CID 83049474
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate
CID 83049003
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
ethyl 2-(4-methylcyclohexanecarbonyl)pentanoate
CID 83049892
ethyl 2-diethoxyphosphoryl-5-fluoropentanoate
CID 86678426
ethyl 4-cyclopropyl-3-methyl-2,4-dioxobutanoate
CID 64919879
ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate
CID 10591620
ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate
CID 11357869
ethyl (E)-2-diethoxyphosphoryl-3-oxo-5-phenylpent-4-enoate
CID 10713093

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate?
The IUPAC name of ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate (CID 86612914) is ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate?
The canonical SMILES for ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate is CCOC(=O)C(C(=O)C1CC1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate?
The InChIKey is TXLJRCUKUBGZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O6P/c1-4-16-12(14)11(10(13)9-7-8-9)19(15,17-5-2)18-6-3/h9,11H,4-8H2,1-3H3.
What are the key properties of ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate?
ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate has a molecular weight of 292.27 g/mol, XLogP of 2.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate is sourced from PubChem (CID 86612914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).