[2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate

C10H20NO7P — CID 143546082

IUPAC[2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate
SMILESCC(=O)OCC(C=O)COP(=O)(O)OCCN(C)C
InChIInChI=1S/C10H20NO7P/c1-9(13)16-7-10(6-12)8-18-19(14,15)17-5-4-11(2)3/h6,10H,4-5,7-8H2,1-3H3,(H,14,15)
InChIKeyNVIHLCZLSMXTJJ-UHFFFAOYSA-N
MW297.24 g/mol
LogP0.06
Rot. Bonds10

About [2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate

[2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate (PubChem CID 143546082) has the molecular formula C10H20NO7P and a molecular weight of 297.24 g/mol. Its IUPAC name is [2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate
PubChem CID143546082
Molecular FormulaC10H20NO7P
Molecular Weight297.24 g/mol
Exact Mass297.10
IUPAC Name[2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate
SMILESCC(=O)OCC(C=O)COP(=O)(O)OCCN(C)C
InChIInChI=1S/C10H20NO7P/c1-9(13)16-7-10(6-12)8-18-19(14,15)17-5-4-11(2)3/h6,10H,4-5,7-8H2,1-3H3,(H,14,15)
InChIKeyNVIHLCZLSMXTJJ-UHFFFAOYSA-N
XLogP0.06
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(dimethylamino)ethoxy-hydroxy-methylidene-λ5-phosphanyl]oxy-2-methylpropyl] acetate
CID 143546080
[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
CID 174184623
[3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
CID 174184892
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate
CID 102437540
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2,12-dimethyltridecanoate
CID 10863604
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate
CID 131821736
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131821111
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 92863437
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
CID 131821292
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
CID 100920727
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
CID 153447851
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate
CID 131821120

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate?
The IUPAC name of [2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate (CID 143546082) is [2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate.
What is the SMILES notation for [2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate?
The canonical SMILES for [2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate is CC(=O)OCC(C=O)COP(=O)(O)OCCN(C)C.
What is the InChIKey of [2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate?
The InChIKey is NVIHLCZLSMXTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO7P/c1-9(13)16-7-10(6-12)8-18-19(14,15)17-5-4-11(2)3/h6,10H,4-5,7-8H2,1-3H3,(H,14,15).
What are the key properties of [2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate?
[2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate has a molecular weight of 297.24 g/mol, XLogP of 0.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxymethyl]-3-oxopropyl] acetate is sourced from PubChem (CID 143546082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).