ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate

C12H23O7P — CID 131843980

IUPACethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate
SMILESCCOC(=O)CCOC(=O)CCP(=O)(OCC)OCC
InChIInChI=1S/C12H23O7P/c1-4-16-11(13)7-9-17-12(14)8-10-20(15,18-5-2)19-6-3/h4-10H2,1-3H3
InChIKeyLRKXYIBNHQUTBR-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.14
Rot. Bonds11

About ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate

ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate (PubChem CID 131843980) has the molecular formula C12H23O7P and a molecular weight of 310.28 g/mol. Its IUPAC name is ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate
PubChem CID131843980
Molecular FormulaC12H23O7P
Molecular Weight310.28 g/mol
Exact Mass310.12
IUPAC Nameethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate
SMILESCCOC(=O)CCOC(=O)CCP(=O)(OCC)OCC
InChIInChI=1S/C12H23O7P/c1-4-16-11(13)7-9-17-12(14)8-10-20(15,18-5-2)19-6-3/h4-10H2,1-3H3
InChIKeyLRKXYIBNHQUTBR-UHFFFAOYSA-N
XLogP2.14
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-diethoxyphosphorylpentanoate
CID 2773707
ethyl 3-didodecoxyphosphorylpropanoate
CID 87376118
butyl 4-diethoxyphosphorylbutanoate
CID 90341403
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
1,5-bis(diethoxyphosphoryl)pentan-3-one
CID 12030147
ethyl 3-bis(ethylperoxy)phosphorylpropanoate
CID 114986799
ethyl 3-[ethoxy(propyl)phosphoryl]propanoate
CID 14963465
ethyl 2-diethoxyphosphorylacetate
CID 10911236
ethyl 2-(2-diethoxyphosphorylethylamino)acetate
CID 112742494
ethyl 3-carbamoyloxypropanoate
CID 175485814
4-diethoxyphosphoryl-1-hydroxybutan-2-one
CID 11009594
ethyl 2-[2-diethoxyphosphorylethyl(2-hydroxyethyl)amino]acetate
CID 90013734

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate?
The IUPAC name of ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate (CID 131843980) is ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate.
What is the SMILES notation for ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate?
The canonical SMILES for ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate is CCOC(=O)CCOC(=O)CCP(=O)(OCC)OCC.
What is the InChIKey of ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate?
The InChIKey is LRKXYIBNHQUTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O7P/c1-4-16-11(13)7-9-17-12(14)8-10-20(15,18-5-2)19-6-3/h4-10H2,1-3H3.
What are the key properties of ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate?
ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate has a molecular weight of 310.28 g/mol, XLogP of 2.14, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate is sourced from PubChem (CID 131843980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).