ethyl 3-dimethylphosphoryloxy-2-methylpropanoate

C8H17O4P — CID 89491834

IUPACethyl 3-dimethylphosphoryloxy-2-methylpropanoate
SMILESCCOC(=O)C(C)COP(C)(C)=O
InChIInChI=1S/C8H17O4P/c1-5-11-8(9)7(2)6-12-13(3,4)10/h7H,5-6H2,1-4H3
InChIKeyBKRQPXHJTNPCQK-UHFFFAOYSA-N
MW208.19 g/mol
LogP1.74
Rot. Bonds5

About ethyl 3-dimethylphosphoryloxy-2-methylpropanoate

ethyl 3-dimethylphosphoryloxy-2-methylpropanoate (PubChem CID 89491834) has the molecular formula C8H17O4P and a molecular weight of 208.19 g/mol. Its IUPAC name is ethyl 3-dimethylphosphoryloxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-dimethylphosphoryloxy-2-methylpropanoate
PubChem CID89491834
Molecular FormulaC8H17O4P
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC Nameethyl 3-dimethylphosphoryloxy-2-methylpropanoate
SMILESCCOC(=O)C(C)COP(C)(C)=O
InChIInChI=1S/C8H17O4P/c1-5-11-8(9)7(2)6-12-13(3,4)10/h7H,5-6H2,1-4H3
InChIKeyBKRQPXHJTNPCQK-UHFFFAOYSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dichlorophosphorylmethane;ethyl 3-[chloro(methyl)phosphoryl]oxy-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate;ethyl 3-hydroxy-2-methylpropanoate
CID 91057925
ethyl 3-(2-methoxyethoxy)-2-methylpropanoate
CID 114997793
ethyl 3-butanoyloxy-2-methylpropanoate
CID 174484909
ethyl 2-methyl-5-oxopentanoate
CID 57121376
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate
CID 58928740
butyl 2-[(1-butoxy-1-oxopropan-2-yl)oxy-methylphosphoryl]oxypropanoate;ethyl 3-bromo-2-methylpropanoate;ethyl 3-[(3-ethoxy-2-methyl-3-oxopropoxy)-methylphosphoryl]oxy-2-methylpropanoate
CID 91238952
(2S)-1-dimethylphosphoryloxy-2-methylbutane
CID 59885980
CID 89060665
CID 89060665
ethyl (2S)-3-bromo-2-methylpropanoate
CID 12730420
ethyl 3-(diethylcarbamoyloxy)-2-methylpropanoate
CID 122517581
ethyl (2R,4S)-4-hydroxy-2-methylpentanoate
CID 163005989

Frequently Asked Questions

What is the IUPAC name of ethyl 3-dimethylphosphoryloxy-2-methylpropanoate?
The IUPAC name of ethyl 3-dimethylphosphoryloxy-2-methylpropanoate (CID 89491834) is ethyl 3-dimethylphosphoryloxy-2-methylpropanoate.
What is the SMILES notation for ethyl 3-dimethylphosphoryloxy-2-methylpropanoate?
The canonical SMILES for ethyl 3-dimethylphosphoryloxy-2-methylpropanoate is CCOC(=O)C(C)COP(C)(C)=O.
What is the InChIKey of ethyl 3-dimethylphosphoryloxy-2-methylpropanoate?
The InChIKey is BKRQPXHJTNPCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O4P/c1-5-11-8(9)7(2)6-12-13(3,4)10/h7H,5-6H2,1-4H3.
What are the key properties of ethyl 3-dimethylphosphoryloxy-2-methylpropanoate?
ethyl 3-dimethylphosphoryloxy-2-methylpropanoate has a molecular weight of 208.19 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-dimethylphosphoryloxy-2-methylpropanoate is sourced from PubChem (CID 89491834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).