methyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol

C57H70N6O15P+ — CID 157340964

IUPACmethyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol
SMILESCOC(=O)/C=C/c1ccc(C)[n+](O)c1.COC(=O)/C=C/c1ccc(C)nc1.COC(=O)/C=C/c1ccc(CO)nc1.COC(=O)CP(C)(C)=O.COC(=O)c1ccc(C)nc1.Cc1ccc(C=O)cn1.Cc1ccc(CO)cn1
InChIInChI=1S/C10H12NO3.C10H11NO3.C10H11NO2.C8H9NO2.C7H9NO.C7H7NO.C5H11O3P/c1-8-3-4-9(7-11(8)13)5-6-10(12)14-2;1-14-10(13)5-3-8-2-4-9(7-12)11-6-8;1-8-3-4-9(7-11-8)5-6-10(12)13-2;1-6-3-4-7(5-9-6)8(10)11-2;2*1-6-2-3-7(5-9)4-8-6;1-8-5(6)4-9(2,3)7/h3-7,13H,1-2H3;2-6,12H,7H2,1H3;3-7H,1-2H3;3-5H,1-2H3;2-4,9H,5H2,1H3;2-5H,1H3;4H2,1-3H3/q+1;;;;;;/b6-5+;5-3+;6-5+;;;;
InChIKeyBGJRSBKUTXBMOW-NUOPIYKVSA-N
MW1110.19 g/mol
LogP7.09
Rot. Bonds12

About methyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol

methyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol (PubChem CID 157340964) has the molecular formula C57H70N6O15P+ and a molecular weight of 1110.19 g/mol. Its IUPAC name is methyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol.

Molecular Properties

Compound Namemethyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol
PubChem CID157340964
Molecular FormulaC57H70N6O15P+
Molecular Weight1110.19 g/mol
Exact Mass1109.46
IUPAC Namemethyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol
SMILESCOC(=O)/C=C/c1ccc(C)[n+](O)c1.COC(=O)/C=C/c1ccc(C)nc1.COC(=O)/C=C/c1ccc(CO)nc1.COC(=O)CP(C)(C)=O.COC(=O)c1ccc(C)nc1.Cc1ccc(C=O)cn1.Cc1ccc(CO)cn1
InChIInChI=1S/C10H12NO3.C10H11NO3.C10H11NO2.C8H9NO2.C7H9NO.C7H7NO.C5H11O3P/c1-8-3-4-9(7-11(8)13)5-6-10(12)14-2;1-14-10(13)5-3-8-2-4-9(7-12)11-6-8;1-8-3-4-9(7-11-8)5-6-10(12)13-2;1-6-3-4-7(5-9-6)8(10)11-2;2*1-6-2-3-7(5-9)4-8-6;1-8-5(6)4-9(2,3)7/h3-7,13H,1-2H3;2-6,12H,7H2,1H3;3-7H,1-2H3;3-5H,1-2H3;2-4,9H,5H2,1H3;2-5H,1H3;4H2,1-3H3/q+1;;;;;;/b6-5+;5-3+;6-5+;;;;
InChIKeyBGJRSBKUTXBMOW-NUOPIYKVSA-N
XLogP7.09
TPSA294.66 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.19
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol with MolForge

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Related Compounds

methyl 6-[(E)-2-[3,5,6-tris[(E)-2-(5-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylate
CID 21746078
Methyl 6-(((3-(bis(pyridin-2-ylmethyl)amino)-2-hydroxypropyl)(pyridin-2-ylmethyl)amino)methyl)nicotinate
CID 23024618
Methyl 6-[2-[3,5,6-tris[2-(5-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylate
CID 53691201
6-[2-[3,5,6-Tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid
CID 54492377
Ethane;methyl 6-(morpholin-4-ylmethyl)pyridine-3-carboxylate;[6-(morpholin-4-ylmethyl)-3-pyridinyl]methanol
CID 145256632
Dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate
CID 157114937
2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylic acid;methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate;[(2S)-piperidin-2-yl]methanol
CID 157141453
Methyl 2-(acetyloxymethyl)pyridine-3-carboxylate;methyl 2-(hydroxymethyl)pyridine-3-carboxylate;methyl 2-methyl-1-oxidopyridin-1-ium-3-carboxylate;methyl 2-methylpyridine-3-carboxylate
CID 157241289
benzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid
CID 157397681
5-Methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate
CID 157412362
methyl 2-dimethylphosphorylacetate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol;hydroxide
CID 157425188
acetyl acetate;6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid;ethyl (E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoate;ethyl 2-oxoacetate;6-methylpyridine-3-carboxylic acid;oxolane
CID 157554707

Frequently Asked Questions

What is the IUPAC name of methyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol?
The IUPAC name of methyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol (CID 157340964) is methyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol.
What is the SMILES notation for methyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol?
The canonical SMILES for methyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol is COC(=O)/C=C/c1ccc(C)[n+](O)c1.COC(=O)/C=C/c1ccc(C)nc1.COC(=O)/C=C/c1ccc(CO)nc1.COC(=O)CP(C)(C)=O.COC(=O)c1ccc(C)nc1.Cc1ccc(C=O)cn1.Cc1ccc(CO)cn1.
What is the InChIKey of methyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol?
The InChIKey is BGJRSBKUTXBMOW-NUOPIYKVSA-N. The full InChI is InChI=1S/C10H12NO3.C10H11NO3.C10H11NO2.C8H9NO2.C7H9NO.C7H7NO.C5H11O3P/c1-8-3-4-9(7-11(8)13)5-6-10(12)14-2;1-14-10(13)5-3-8-2-4-9(7-12)11-6-8;1-8-3-4-9(7-11-8)5-6-10(12)13-2;1-6-3-4-7(5-9-6)8(10)11-2;2*1-6-2-3-7(5-9)4-8-6;1-8-5(6)4-9(2,3)7/h3-7,13H,1-2H3;2-6,12H,7H2,1H3;3-7H,1-2H3;3-5H,1-2H3;2-4,9H,5H2,1H3;2-5H,1H3;4H2,1-3H3/q+1;;;;;;/b6-5+;5-3+;6-5+;;;;.
What are the key properties of methyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol?
methyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol has a molecular weight of 1110.19 g/mol, XLogP of 7.09, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-dimethylphosphorylacetate;methyl (E)-3-(1-hydroxy-6-methylpyridin-1-ium-3-yl)prop-2-enoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl 6-methylpyridine-3-carboxylate;methyl (E)-3-(6-methyl-3-pyridinyl)prop-2-enoate;6-methylpyridine-3-carbaldehyde;(6-methyl-3-pyridinyl)methanol is sourced from PubChem (CID 157340964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).