ethyl 5-diethoxyphosphoryl-6-oxoheptanoate

C13H25O6P — CID 10852295

IUPACethyl 5-diethoxyphosphoryl-6-oxoheptanoate
SMILESCCOC(=O)CCCC(C(C)=O)P(=O)(OCC)OCC
InChIInChI=1S/C13H25O6P/c1-5-17-13(15)10-8-9-12(11(4)14)20(16,18-6-2)19-7-3/h12H,5-10H2,1-4H3
InChIKeyGPUKXCCHBPGTMH-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.94
Rot. Bonds11

About ethyl 5-diethoxyphosphoryl-6-oxoheptanoate

ethyl 5-diethoxyphosphoryl-6-oxoheptanoate (PubChem CID 10852295) has the molecular formula C13H25O6P and a molecular weight of 308.31 g/mol. Its IUPAC name is ethyl 5-diethoxyphosphoryl-6-oxoheptanoate.

Molecular Properties

Compound Nameethyl 5-diethoxyphosphoryl-6-oxoheptanoate
PubChem CID10852295
Molecular FormulaC13H25O6P
Molecular Weight308.31 g/mol
Exact Mass308.14
IUPAC Nameethyl 5-diethoxyphosphoryl-6-oxoheptanoate
SMILESCCOC(=O)CCCC(C(C)=O)P(=O)(OCC)OCC
InChIInChI=1S/C13H25O6P/c1-5-17-13(15)10-8-9-12(11(4)14)20(16,18-6-2)19-7-3/h12H,5-10H2,1-4H3
InChIKeyGPUKXCCHBPGTMH-UHFFFAOYSA-N
XLogP2.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
ethyl (2S)-2-diethoxyphosphorylhexadecanoate
CID 98633198
ethyl 5-diethoxyphosphorylpentanoate
CID 2773707
ethyl 2-diethoxyphosphoryl-5-fluoropentanoate
CID 86678426
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
diethyl hexanedioate
CID 160747628
ethyl 5-ethylheptanoate
CID 57319942
diethyl 3-methylheptanedioate
CID 121008602
ethyl 5-amino-5-bromopentanoate
CID 88722728
diethyl 2-methylhexanedioate
CID 568427
ethyl 5-acetyloxyhexanoate
CID 529299
3-diethoxyphosphoryl-2-methylhept-1-ene
CID 10658188

Frequently Asked Questions

What is the IUPAC name of ethyl 5-diethoxyphosphoryl-6-oxoheptanoate?
The IUPAC name of ethyl 5-diethoxyphosphoryl-6-oxoheptanoate (CID 10852295) is ethyl 5-diethoxyphosphoryl-6-oxoheptanoate.
What is the SMILES notation for ethyl 5-diethoxyphosphoryl-6-oxoheptanoate?
The canonical SMILES for ethyl 5-diethoxyphosphoryl-6-oxoheptanoate is CCOC(=O)CCCC(C(C)=O)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 5-diethoxyphosphoryl-6-oxoheptanoate?
The InChIKey is GPUKXCCHBPGTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O6P/c1-5-17-13(15)10-8-9-12(11(4)14)20(16,18-6-2)19-7-3/h12H,5-10H2,1-4H3.
What are the key properties of ethyl 5-diethoxyphosphoryl-6-oxoheptanoate?
ethyl 5-diethoxyphosphoryl-6-oxoheptanoate has a molecular weight of 308.31 g/mol, XLogP of 2.94, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-diethoxyphosphoryl-6-oxoheptanoate is sourced from PubChem (CID 10852295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).