bis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one

C101H115N11O24 — CID 159733703

IUPACbis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(C=O)cn1.CC(=O)/C=C/c1ccc(CO)cn1.CC(=O)/C=C/c1ccc(CO)cn1.CC(=O)/C=C/c1ccccn1.CC(C)(CCc1ccc(/C=C/C(=O)NO)nc1)C(=O)O.COC(=O)C(C)(C)CCc1ccc(/C=C/C(C)=O)nc1.COC(=O)C(C)(C)CCc1ccc(/C=C/C(N)=O)nc1.Cc1ccccn1.O=C(O)/C=C/c1ccc(CO)cn1.O=C=O.O=C=O
InChIInChI=1S/C16H21NO3.C15H20N2O3.C14H18N2O4.2C10H11NO2.C10H9NO2.C9H9NO3.C9H9NO.C6H7N.2CO2/c1-12(18)5-7-14-8-6-13(11-17-14)9-10-16(2,3)15(19)20-4;1-15(2,14(19)20-3)9-8-11-4-5-12(17-10-11)6-7-13(16)18;1-14(2,13(18)19)8-7-10-3-4-11(15-9-10)5-6-12(17)16-20;3*1-8(13)2-4-10-5-3-9(7-12)6-11-10;11-6-7-1-2-8(10-5-7)3-4-9(12)13;1-8(11)5-6-9-4-2-3-7-10-9;1-6-4-2-3-5-7-6;2*2-1-3/h5-8,11H,9-10H2,1-4H3;4-7,10H,8-9H2,1-3H3,(H2,16,18);3-6,9,20H,7-8H2,1-2H3,(H,16,17)(H,18,19);2*2-6,12H,7H2,1H3;2-7H,1H3;1-5,11H,6H2,(H,12,13);2-7H,1H3;2-5H,1H3;;/b7-5+;7-6+;6-5+;3*4-2+;4-3+;6-5+;;;
InChIKeyNBODYFURFMZKCK-CVWUZCOMSA-N
MW1867.08 g/mol
LogP12.60
Rot. Bonds32

About bis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one

bis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one (PubChem CID 159733703) has the molecular formula C101H115N11O24 and a molecular weight of 1867.08 g/mol. Its IUPAC name is bis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one.

Molecular Properties

Compound Namebis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one
PubChem CID159733703
Molecular FormulaC101H115N11O24
Molecular Weight1867.08 g/mol
Exact Mass1865.81
IUPAC Namebis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(C=O)cn1.CC(=O)/C=C/c1ccc(CO)cn1.CC(=O)/C=C/c1ccc(CO)cn1.CC(=O)/C=C/c1ccccn1.CC(C)(CCc1ccc(/C=C/C(=O)NO)nc1)C(=O)O.COC(=O)C(C)(C)CCc1ccc(/C=C/C(C)=O)nc1.COC(=O)C(C)(C)CCc1ccc(/C=C/C(N)=O)nc1.Cc1ccccn1.O=C(O)/C=C/c1ccc(CO)cn1.O=C=O.O=C=O
InChIInChI=1S/C16H21NO3.C15H20N2O3.C14H18N2O4.2C10H11NO2.C10H9NO2.C9H9NO3.C9H9NO.C6H7N.2CO2/c1-12(18)5-7-14-8-6-13(11-17-14)9-10-16(2,3)15(19)20-4;1-15(2,14(19)20-3)9-8-11-4-5-12(17-10-11)6-7-13(16)18;1-14(2,13(18)19)8-7-10-3-4-11(15-9-10)5-6-12(17)16-20;3*1-8(13)2-4-10-5-3-9(7-12)6-11-10;11-6-7-1-2-8(10-5-7)3-4-9(12)13;1-8(11)5-6-9-4-2-3-7-10-9;1-6-4-2-3-5-7-6;2*2-1-3/h5-8,11H,9-10H2,1-4H3;4-7,10H,8-9H2,1-3H3,(H2,16,18);3-6,9,20H,7-8H2,1-2H3,(H,16,17)(H,18,19);2*2-6,12H,7H2,1H3;2-7H,1H3;1-5,11H,6H2,(H,12,13);2-7H,1H3;2-5H,1H3;;/b7-5+;7-6+;6-5+;3*4-2+;4-3+;6-5+;;;
InChIKeyNBODYFURFMZKCK-CVWUZCOMSA-N
XLogP12.60
TPSA567.02 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds32
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001867.08
LogP ≤ 512.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one?
The IUPAC name of bis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one (CID 159733703) is bis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one.
What is the SMILES notation for bis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one?
The canonical SMILES for bis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one is CC(=O)/C=C/c1ccc(C=O)cn1.CC(=O)/C=C/c1ccc(CO)cn1.CC(=O)/C=C/c1ccc(CO)cn1.CC(=O)/C=C/c1ccccn1.CC(C)(CCc1ccc(/C=C/C(=O)NO)nc1)C(=O)O.COC(=O)C(C)(C)CCc1ccc(/C=C/C(C)=O)nc1.COC(=O)C(C)(C)CCc1ccc(/C=C/C(N)=O)nc1.Cc1ccccn1.O=C(O)/C=C/c1ccc(CO)cn1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one?
The InChIKey is NBODYFURFMZKCK-CVWUZCOMSA-N. The full InChI is InChI=1S/C16H21NO3.C15H20N2O3.C14H18N2O4.2C10H11NO2.C10H9NO2.C9H9NO3.C9H9NO.C6H7N.2CO2/c1-12(18)5-7-14-8-6-13(11-17-14)9-10-16(2,3)15(19)20-4;1-15(2,14(19)20-3)9-8-11-4-5-12(17-10-11)6-7-13(16)18;1-14(2,13(18)19)8-7-10-3-4-11(15-9-10)5-6-12(17)16-20;3*1-8(13)2-4-10-5-3-9(7-12)6-11-10;11-6-7-1-2-8(10-5-7)3-4-9(12)13;1-8(11)5-6-9-4-2-3-7-10-9;1-6-4-2-3-5-7-6;2*2-1-3/h5-8,11H,9-10H2,1-4H3;4-7,10H,8-9H2,1-3H3,(H2,16,18);3-6,9,20H,7-8H2,1-2H3,(H,16,17)(H,18,19);2*2-6,12H,7H2,1H3;2-7H,1H3;1-5,11H,6H2,(H,12,13);2-7H,1H3;2-5H,1H3;;/b7-5+;7-6+;6-5+;3*4-2+;4-3+;6-5+;;;.
What are the key properties of bis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one?
bis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one has a molecular weight of 1867.08 g/mol, XLogP of 12.60, 32 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);4-[6-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoic acid;bis((E)-4-[5-(hydroxymethyl)-2-pyridinyl]but-3-en-2-one);(E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoic acid;methyl 4-[6-[(E)-3-amino-3-oxoprop-1-enyl]-3-pyridinyl]-2,2-dimethylbutanoate;methyl 2,2-dimethyl-4-[6-[(E)-3-oxobut-1-enyl]-3-pyridinyl]butanoate;2-methylpyridine;6-[(E)-3-oxobut-1-enyl]pyridine-3-carbaldehyde;(E)-4-pyridin-2-ylbut-3-en-2-one is sourced from PubChem (CID 159733703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).