[3-(diethoxyphosphoryloxymethyl)phenyl] acetate

C13H19O6P — CID 57391514

IUPAC[3-(diethoxyphosphoryloxymethyl)phenyl] acetate
SMILESCCOP(=O)(OCC)OCc1cccc(OC(C)=O)c1
InChIInChI=1S/C13H19O6P/c1-4-16-20(15,17-5-2)18-10-12-7-6-8-13(9-12)19-11(3)14/h6-9H,4-5,10H2,1-3H3
InChIKeyMSWXWTRTBVYCMH-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.31
Rot. Bonds8

About [3-(diethoxyphosphoryloxymethyl)phenyl] acetate

[3-(diethoxyphosphoryloxymethyl)phenyl] acetate (PubChem CID 57391514) has the molecular formula C13H19O6P and a molecular weight of 302.26 g/mol. Its IUPAC name is [3-(diethoxyphosphoryloxymethyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(diethoxyphosphoryloxymethyl)phenyl] acetate
PubChem CID57391514
Molecular FormulaC13H19O6P
Molecular Weight302.26 g/mol
Exact Mass302.09
IUPAC Name[3-(diethoxyphosphoryloxymethyl)phenyl] acetate
SMILESCCOP(=O)(OCC)OCc1cccc(OC(C)=O)c1
InChIInChI=1S/C13H19O6P/c1-4-16-20(15,17-5-2)18-10-12-7-6-8-13(9-12)19-11(3)14/h6-9H,4-5,10H2,1-3H3
InChIKeyMSWXWTRTBVYCMH-UHFFFAOYSA-N
XLogP3.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (3-fluorophenyl)methyl phosphate
CID 68974246
(3-propylphenyl) acetate
CID 44589271
[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate
CID 163952948
(3,5-dimethoxyphenyl)methyl diethyl phosphate
CID 10828324
[2-[2-[4-(diethoxyphosphoryloxymethyl)phenyl]acetyl]phenyl] acetate;[2-[2-[4-(hydroxymethyl)phenyl]acetyl]phenyl] acetate
CID 162178335
[3-(3-iodopropyl)phenyl] acetate
CID 68985317
[ethoxy(phenylmethoxy)phosphoryl] prop-2-enoate
CID 174418871
benzyl 3-acetyloxybenzoate
CID 11334719
(3,4-dichlorophenyl)methyl diethyl phosphate
CID 91622424
[3-(isocyanatomethyl)phenyl] acetate
CID 22661222
lithium acetyl-[(3-methoxyphenyl)methoxy]phosphinate
CID 140684014
diethyl (2-hydroxyphenyl)methyl phosphate
CID 174892614

Frequently Asked Questions

What is the IUPAC name of [3-(diethoxyphosphoryloxymethyl)phenyl] acetate?
The IUPAC name of [3-(diethoxyphosphoryloxymethyl)phenyl] acetate (CID 57391514) is [3-(diethoxyphosphoryloxymethyl)phenyl] acetate.
What is the SMILES notation for [3-(diethoxyphosphoryloxymethyl)phenyl] acetate?
The canonical SMILES for [3-(diethoxyphosphoryloxymethyl)phenyl] acetate is CCOP(=O)(OCC)OCc1cccc(OC(C)=O)c1.
What is the InChIKey of [3-(diethoxyphosphoryloxymethyl)phenyl] acetate?
The InChIKey is MSWXWTRTBVYCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O6P/c1-4-16-20(15,17-5-2)18-10-12-7-6-8-13(9-12)19-11(3)14/h6-9H,4-5,10H2,1-3H3.
What are the key properties of [3-(diethoxyphosphoryloxymethyl)phenyl] acetate?
[3-(diethoxyphosphoryloxymethyl)phenyl] acetate has a molecular weight of 302.26 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethoxyphosphoryloxymethyl)phenyl] acetate is sourced from PubChem (CID 57391514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).