ethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate

C9H18ClO4P — CID 117062355

IUPACethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate
SMILESCCOC(=O)CCP(=O)(OCC)C(C)Cl
InChIInChI=1S/C9H18ClO4P/c1-4-13-9(11)6-7-15(12,8(3)10)14-5-2/h8H,4-7H2,1-3H3
InChIKeyDECZIRUFFRGOHS-UHFFFAOYSA-N
MW256.67 g/mol
LogP2.84
Rot. Bonds7

About ethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate

ethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate (PubChem CID 117062355) has the molecular formula C9H18ClO4P and a molecular weight of 256.67 g/mol. Its IUPAC name is ethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate
PubChem CID117062355
Molecular FormulaC9H18ClO4P
Molecular Weight256.67 g/mol
Exact Mass256.06
IUPAC Nameethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate
SMILESCCOC(=O)CCP(=O)(OCC)C(C)Cl
InChIInChI=1S/C9H18ClO4P/c1-4-13-9(11)6-7-15(12,8(3)10)14-5-2/h8H,4-7H2,1-3H3
InChIKeyDECZIRUFFRGOHS-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[ethoxy(propyl)phosphoryl]propanoate
CID 14963465
ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate
CID 131843980
ethyl 5-diethoxyphosphorylpentanoate
CID 2773707
ethyl 3-[methoxy(methyl)phosphoryl]propanoate
CID 11019721
ethyl 3-bis(ethylperoxy)phosphorylpropanoate
CID 114986799
ethyl 3-[ethoxy(phenyl)phosphoryl]propanoate
CID 19708049
CID 135037216
CID 135037216
ethyl 3-didodecoxyphosphorylpropanoate
CID 87376118
ethyl (3R,4S)-3-chloro-4-hydroxypentanoate
CID 15936348
ethyl 2-diethoxyphosphorylacetate
CID 10911236
2-[2-chloroethyl(ethoxy)phosphoryl]propane
CID 71392643
ethyl 6-chlorohept-4-enoate
CID 71371400

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate?
The IUPAC name of ethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate (CID 117062355) is ethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate.
What is the SMILES notation for ethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate?
The canonical SMILES for ethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate is CCOC(=O)CCP(=O)(OCC)C(C)Cl.
What is the InChIKey of ethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate?
The InChIKey is DECZIRUFFRGOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClO4P/c1-4-13-9(11)6-7-15(12,8(3)10)14-5-2/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate?
ethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate has a molecular weight of 256.67 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-chloroethyl(ethoxy)phosphoryl]propanoate is sourced from PubChem (CID 117062355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).