[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate

C17H27O5P — CID 122589227

IUPAC[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1cc(C)cc(C)c1C(C)(C)CC=O
InChIInChI=1S/C17H27O5P/c1-7-20-23(19,21-8-2)22-15-12-13(3)11-14(4)16(15)17(5,6)9-10-18/h10-12H,7-9H2,1-6H3
InChIKeyRWEVFZRLTPRBSS-UHFFFAOYSA-N
MW342.37 g/mol
LogP4.73
Rot. Bonds9

About [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate

[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate (PubChem CID 122589227) has the molecular formula C17H27O5P and a molecular weight of 342.37 g/mol. Its IUPAC name is [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate.

Molecular Properties

Compound Name[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate
PubChem CID122589227
Molecular FormulaC17H27O5P
Molecular Weight342.37 g/mol
Exact Mass342.16
IUPAC Name[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1cc(C)cc(C)c1C(C)(C)CC=O
InChIInChI=1S/C17H27O5P/c1-7-20-23(19,21-8-2)22-15-12-13(3)11-14(4)16(15)17(5,6)9-10-18/h10-12H,7-9H2,1-6H3
InChIKeyRWEVFZRLTPRBSS-UHFFFAOYSA-N
XLogP4.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane
CID 145016623
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-bromobutanoate
CID 18521566
(2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate
CID 58527776
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] 4-azidobutanoate
CID 150065699
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate
CID 140959277
[3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate
CID 89417723
2-(diethoxyphosphorylmethyl)-1,3,5-trimethylbenzene
CID 10400928
[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 171526449
2-(4-bromo-2-methylpentan-2-yl)-1-methoxy-3,5-dimethylbenzene
CID 106681366
[3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate
CID 101168778
2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal
CID 168944776
diethyl [4-formyl-2-(trifluoromethyl)phenyl] phosphate
CID 153436835

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate?
The IUPAC name of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate (CID 122589227) is [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate.
What is the SMILES notation for [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate?
The canonical SMILES for [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate is CCOP(=O)(OCC)Oc1cc(C)cc(C)c1C(C)(C)CC=O.
What is the InChIKey of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate?
The InChIKey is RWEVFZRLTPRBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27O5P/c1-7-20-23(19,21-8-2)22-15-12-13(3)11-14(4)16(15)17(5,6)9-10-18/h10-12H,7-9H2,1-6H3.
What are the key properties of [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate?
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate has a molecular weight of 342.37 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] diethyl phosphate is sourced from PubChem (CID 122589227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).