methyl 3-diethoxyphosphorylbutanoate

C9H19O5P — CID 14418068

IUPACmethyl 3-diethoxyphosphorylbutanoate
SMILESCCOP(=O)(OCC)C(C)CC(=O)OC
InChIInChI=1S/C9H19O5P/c1-5-13-15(11,14-6-2)8(3)7-9(10)12-4/h8H,5-7H2,1-4H3
InChIKeyJCZIZOCGOQNCPH-UHFFFAOYSA-N
MW238.22 g/mol
LogP2.20
Rot. Bonds7

About methyl 3-diethoxyphosphorylbutanoate

methyl 3-diethoxyphosphorylbutanoate (PubChem CID 14418068) has the molecular formula C9H19O5P and a molecular weight of 238.22 g/mol. Its IUPAC name is methyl 3-diethoxyphosphorylbutanoate.

Molecular Properties

Compound Namemethyl 3-diethoxyphosphorylbutanoate
PubChem CID14418068
Molecular FormulaC9H19O5P
Molecular Weight238.22 g/mol
Exact Mass238.10
IUPAC Namemethyl 3-diethoxyphosphorylbutanoate
SMILESCCOP(=O)(OCC)C(C)CC(=O)OC
InChIInChI=1S/C9H19O5P/c1-5-13-15(11,14-6-2)8(3)7-9(10)12-4/h8H,5-7H2,1-4H3
InChIKeyJCZIZOCGOQNCPH-UHFFFAOYSA-N
XLogP2.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 3-diethoxyphosphorylbutanoate 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

ethyl 3-dibutoxyphosphorylbutanoate
CID 172832682
2-diethoxyphosphorylbutane
CID 2733649
methyl (E)-4-diethoxyphosphorylpent-2-enoate
CID 24864443
1-deuterio-3-diethoxyphosphorylbutane
CID 58697726
ethoxy-(2-methoxy-2-oxoethyl)phosphinic acid
CID 86208858
3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
methyl (3R)-3-(ethoxycarbonylamino)butanoate
CID 102236477
N-(1-diethoxyphosphorylethyl)-2-methylpropanamide
CID 118391289
methyl 3,4-dimethylpentanoate
CID 554058
(2R,3S)-3-diethoxyphosphorylbutan-2-ol
CID 11031085
1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid
CID 12635018
methyl 2-acetamido-2-diethoxyphosphorylacetate
CID 19013464

Frequently Asked Questions

What is the IUPAC name of methyl 3-diethoxyphosphorylbutanoate?
The IUPAC name of methyl 3-diethoxyphosphorylbutanoate (CID 14418068) is methyl 3-diethoxyphosphorylbutanoate.
What is the SMILES notation for methyl 3-diethoxyphosphorylbutanoate?
The canonical SMILES for methyl 3-diethoxyphosphorylbutanoate is CCOP(=O)(OCC)C(C)CC(=O)OC.
What is the InChIKey of methyl 3-diethoxyphosphorylbutanoate?
The InChIKey is JCZIZOCGOQNCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O5P/c1-5-13-15(11,14-6-2)8(3)7-9(10)12-4/h8H,5-7H2,1-4H3.
What are the key properties of methyl 3-diethoxyphosphorylbutanoate?
methyl 3-diethoxyphosphorylbutanoate has a molecular weight of 238.22 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-diethoxyphosphorylbutanoate is sourced from PubChem (CID 14418068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).