[ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate

C12H17O5P — CID 175114486

IUPAC[ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate
SMILESCCOP(=O)(OC)OC(=O)c1ccc(C)cc1C
InChIInChI=1S/C12H17O5P/c1-5-16-18(14,15-4)17-12(13)11-7-6-9(2)8-10(11)3/h6-8H,5H2,1-4H3
InChIKeyWNDLLGJHBMSHMQ-UHFFFAOYSA-N
MW272.24 g/mol
LogP3.25
Rot. Bonds5

About [ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate

[ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate (PubChem CID 175114486) has the molecular formula C12H17O5P and a molecular weight of 272.24 g/mol. Its IUPAC name is [ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate
PubChem CID175114486
Molecular FormulaC12H17O5P
Molecular Weight272.24 g/mol
Exact Mass272.08
IUPAC Name[ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate
SMILESCCOP(=O)(OC)OC(=O)c1ccc(C)cc1C
InChIInChI=1S/C12H17O5P/c1-5-16-18(14,15-4)17-12(13)11-7-6-9(2)8-10(11)3/h6-8H,5H2,1-4H3
InChIKeyWNDLLGJHBMSHMQ-UHFFFAOYSA-N
XLogP3.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one
CID 94723808
N-[(2,4-dimethylanilino)-ethoxyphosphoryl]-2,4-dimethylaniline
CID 6431964
bis[(2,4-dimethylbenzoyl)oxymethyl] propanedioate
CID 69065317
benzyl ethyl methyl phosphate
CID 152677778
(3,5-dimethylphenyl)methyl 2,4-dimethylbenzoate
CID 583794
4-diethoxyphosphoryloxybutyl 2-acetamido-4-methylbenzoate
CID 90249485
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
hexyl 2,4-dimethylbenzenecarboperoxoate
CID 173265599
(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
CID 8961318
ethane;N-(2-methoxyethyl)-2,4-dimethylbenzamide
CID 178149105
3-oxopropyl 2,4-dimethylbenzoate
CID 175056992
methyl 2-(1-ethoxyethenyl)-5-methylbenzoate
CID 90195733

Frequently Asked Questions

What is the IUPAC name of [ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate?
The IUPAC name of [ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate (CID 175114486) is [ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate.
What is the SMILES notation for [ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate?
The canonical SMILES for [ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate is CCOP(=O)(OC)OC(=O)c1ccc(C)cc1C.
What is the InChIKey of [ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate?
The InChIKey is WNDLLGJHBMSHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O5P/c1-5-16-18(14,15-4)17-12(13)11-7-6-9(2)8-10(11)3/h6-8H,5H2,1-4H3.
What are the key properties of [ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate?
[ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate has a molecular weight of 272.24 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy(methoxy)phosphoryl] 2,4-dimethylbenzoate is sourced from PubChem (CID 175114486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).