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

C57H71N6O15P — CID 157425188

IUPACmethyl 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
SMILESCOC(=O)/C=C/c1ccc(C)[nH+]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.[OH-]
InChIInChI=1S/C10H11NO3.2C10H11NO2.C8H9NO2.C7H9NO.C7H7NO.C5H11O3P.H2O/c1-14-10(13)5-3-8-2-4-9(7-12)11-6-8;2*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;/h2-6,12H,7H2,1H3;2*3-7H,1-2H3;3-5H,1-2H3;2-4,9H,5H2,1H3;2-5H,1H3;4H2,1-3H3;1H2/b5-3+;2*6-5+;;;;;
InChIKeyBSFNDRVVWOOAHI-DMRACOSASA-N
MW1111.20 g/mol
LogP7.20
Rot. Bonds12

About 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

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 (PubChem CID 157425188) has the molecular formula C57H71N6O15P and a molecular weight of 1111.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID157425188
Molecular FormulaC57H71N6O15P
Molecular Weight1111.20 g/mol
Exact Mass1110.47
IUPAC Namemethyl 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
SMILESCOC(=O)/C=C/c1ccc(C)[nH+]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.[OH-]
InChIInChI=1S/C10H11NO3.2C10H11NO2.C8H9NO2.C7H9NO.C7H7NO.C5H11O3P.H2O/c1-14-10(13)5-3-8-2-4-9(7-12)11-6-8;2*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;/h2-6,12H,7H2,1H3;2*3-7H,1-2H3;3-5H,1-2H3;2-4,9H,5H2,1H3;2-5H,1H3;4H2,1-3H3;1H2/b5-3+;2*6-5+;;;;;
InChIKeyBSFNDRVVWOOAHI-DMRACOSASA-N
XLogP7.20
TPSA314.69 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.20
LogP ≤ 57.20
H-Bond Donors ≤ 52
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': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

Dimethyl pyridine-2,5-dicarboxylate;ethyl 6-formylpyridine-3-carboxylate;ethyl 6-(hydroxymethyl)pyridine-3-carboxylate
CID 157114937
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
6-Methoxycarbonylpyridine-3-carboxylic acid;methyl 5-carbonochloridoylpyridine-2-carboxylate;methyl 5-(morpholine-4-carbonyl)pyridine-2-carboxylate;morpholine;5-(morpholine-4-carbonyl)pyridine-2-carboxylic acid
CID 157361510
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-dimethoxyphosphorylacetate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;methyl (E)-3-(6-methyl-1-oxidopyridin-1-ium-3-yl)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 157633009
6-[[Bis[(5-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methyl 6-[[(5-acetyl-2-pyridinyl)methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
CID 157864019
CID 158146561
CID 158146561
6-[[Bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbaldehyde;[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]methanol;ethyl acetate
CID 158226442
N-(2-aminoethyl)-6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxamide;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
CID 158994367
1-[Bis(pyridin-2-ylmethyl)amino]-3-(pyridin-2-ylmethylamino)propan-2-ol;methane;methyl 6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 159153654
Ethyl 6-(hydroxymethyl)pyridine-3-carboxylate;ethyl 6-(methoxymethoxymethyl)pyridine-3-carboxylate;5-(fluoromethyl)-2-(methoxymethoxymethyl)pyridine;5-(fluoromethyl)pyridine-2-carbaldehyde;[5-(fluoromethyl)-2-pyridinyl]methanol;methane;[6-(methoxymethoxymethyl)-3-pyridinyl]methanol
CID 159409159

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C/c1ccc(C)[nH+]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.[OH-].
What is the InChIKey of 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?
The InChIKey is BSFNDRVVWOOAHI-DMRACOSASA-N. The full InChI is InChI=1S/C10H11NO3.2C10H11NO2.C8H9NO2.C7H9NO.C7H7NO.C5H11O3P.H2O/c1-14-10(13)5-3-8-2-4-9(7-12)11-6-8;2*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;/h2-6,12H,7H2,1H3;2*3-7H,1-2H3;3-5H,1-2H3;2-4,9H,5H2,1H3;2-5H,1H3;4H2,1-3H3;1H2/b5-3+;2*6-5+;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1111.20 g/mol, XLogP of 7.20, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157425188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).