trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate

C12H21O9P — CID 11002299

IUPACtrimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate
SMILESCOC(=O)CCC(CC(=O)OC)(C(=O)OC)P(=O)(OC)OC
InChIInChI=1S/C12H21O9P/c1-17-9(13)6-7-12(11(15)19-3,8-10(14)18-2)22(16,20-4)21-5/h6-8H2,1-5H3
InChIKeyDGXIXSPRJLJXSW-UHFFFAOYSA-N
MW340.27 g/mol
LogP0.90
Rot. Bonds9

About trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate

trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate (PubChem CID 11002299) has the molecular formula C12H21O9P and a molecular weight of 340.27 g/mol. Its IUPAC name is trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate
PubChem CID11002299
Molecular FormulaC12H21O9P
Molecular Weight340.27 g/mol
Exact Mass340.09
IUPAC Nametrimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate
SMILESCOC(=O)CCC(CC(=O)OC)(C(=O)OC)P(=O)(OC)OC
InChIInChI=1S/C12H21O9P/c1-17-9(13)6-7-12(11(15)19-3,8-10(14)18-2)22(16,20-4)21-5/h6-8H2,1-5H3
InChIKeyDGXIXSPRJLJXSW-UHFFFAOYSA-N
XLogP0.90
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-methylbutane-1,2,4-tricarboxylate
CID 121224403
trimethyl (2R)-2-cyanobutane-1,2,4-tricarboxylate
CID 125499499
trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate
CID 88549838
dimethyl 2-bromo-2-(bromomethyl)pentanedioate
CID 10359378
triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate
CID 15811792
dimethyl 2,2-dimethylhexanedioate
CID 28400
methyl 4-(dimethylamino)-4-methylpentanoate
CID 166717066
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
dimethyl (3R)-3-methyl-3-(4-methylphenyl)hexanedioate
CID 11033191
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
CID 46945110
methyl 3,3-bis(diethoxyphosphoryl)butanoate
CID 10571418
(2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
CID 101406945

Frequently Asked Questions

What is the IUPAC name of trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate?
The IUPAC name of trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate (CID 11002299) is trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate.
What is the SMILES notation for trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate?
The canonical SMILES for trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate is COC(=O)CCC(CC(=O)OC)(C(=O)OC)P(=O)(OC)OC.
What is the InChIKey of trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate?
The InChIKey is DGXIXSPRJLJXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O9P/c1-17-9(13)6-7-12(11(15)19-3,8-10(14)18-2)22(16,20-4)21-5/h6-8H2,1-5H3.
What are the key properties of trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate?
trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate has a molecular weight of 340.27 g/mol, XLogP of 0.90, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-dimethoxyphosphorylbutane-1,2,4-tricarboxylate is sourced from PubChem (CID 11002299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).