trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate

C11H19O8P — CID 88549838

IUPACtrimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(CC(=O)OC)(OP(C)(C)=O)C(=O)OC
InChIInChI=1S/C11H19O8P/c1-16-8(12)6-11(10(14)18-3,7-9(13)17-2)19-20(4,5)15/h6-7H2,1-5H3
InChIKeyCLUNHXTTYXZRDM-UHFFFAOYSA-N
MW310.24 g/mol
LogP0.58
Rot. Bonds7

About trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate

trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate (PubChem CID 88549838) has the molecular formula C11H19O8P and a molecular weight of 310.24 g/mol. Its IUPAC name is trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate
PubChem CID88549838
Molecular FormulaC11H19O8P
Molecular Weight310.24 g/mol
Exact Mass310.08
IUPAC Nametrimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(CC(=O)OC)(OP(C)(C)=O)C(=O)OC
InChIInChI=1S/C11H19O8P/c1-16-8(12)6-11(10(14)18-3,7-9(13)17-2)19-20(4,5)15/h6-7H2,1-5H3
InChIKeyCLUNHXTTYXZRDM-UHFFFAOYSA-N
XLogP0.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

trimethyl 2-(cyclohexanecarbonyloxy)propane-1,2,3-tricarboxylate
CID 175188635
1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate
CID 150228781
1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate
CID 152523827
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate
CID 11002299
1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate
CID 175183574
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
CID 71430128
1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate
CID 169315774
amino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate)
CID 161013565
2-chloroethoxy-[2-[2-chloroethoxy(hydroxy)phosphoryl]-1,4-dimethoxy-1,4-dioxobutan-2-yl]phosphinic acid
CID 54573986

Frequently Asked Questions

What is the IUPAC name of trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate (CID 88549838) is trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate is COC(=O)CC(CC(=O)OC)(OP(C)(C)=O)C(=O)OC.
What is the InChIKey of trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate?
The InChIKey is CLUNHXTTYXZRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O8P/c1-16-8(12)6-11(10(14)18-3,7-9(13)17-2)19-20(4,5)15/h6-7H2,1-5H3.
What are the key properties of trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate?
trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate has a molecular weight of 310.24 g/mol, XLogP of 0.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 88549838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).