5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate

C34H38N2O12 — CID 158581916

IUPAC5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate
SMILESCC(=O)CC(O)=C1C(=O)OC(C)(C)OC1=O.COC(=O)c1ccc(C)c(-n2c(C)cc(O)cc2=O)c1.COC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C15H15NO4.C10H12O6.C9H11NO2/c1-9-4-5-11(15(19)20-3)7-13(9)16-10(2)6-12(17)8-14(16)18;1-5(11)4-6(12)7-8(13)15-10(2,3)16-9(7)14;1-6-3-4-7(5-8(6)10)9(11)12-2/h4-8,17H,1-3H3;12H,4H2,1-3H3;3-5H,10H2,1-2H3
InChIKeyHTIVLDBVOUHQPI-UHFFFAOYSA-N
MW666.68 g/mol
LogP3.92
Rot. Bonds5

About 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate

5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate (PubChem CID 158581916) has the molecular formula C34H38N2O12 and a molecular weight of 666.68 g/mol. Its IUPAC name is 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate.

Molecular Properties

Compound Name5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate
PubChem CID158581916
Molecular FormulaC34H38N2O12
Molecular Weight666.68 g/mol
Exact Mass666.24
IUPAC Name5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate
SMILESCC(=O)CC(O)=C1C(=O)OC(C)(C)OC1=O.COC(=O)c1ccc(C)c(-n2c(C)cc(O)cc2=O)c1.COC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C15H15NO4.C10H12O6.C9H11NO2/c1-9-4-5-11(15(19)20-3)7-13(9)16-10(2)6-12(17)8-14(16)18;1-5(11)4-6(12)7-8(13)15-10(2,3)16-9(7)14;1-6-3-4-7(5-8(6)10)9(11)12-2/h4-8,17H,1-3H3;12H,4H2,1-3H3;3-5H,10H2,1-2H3
InChIKeyHTIVLDBVOUHQPI-UHFFFAOYSA-N
XLogP3.92
TPSA210.75 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate
CID 54724193
methyl 3-[2-(acetyloxymethyl)-4-hydroxy-6-oxo-1-pyridinyl]-4-methylbenzoate
CID 54724163
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
dipotassium;1-(chloromethyl)-2,4-difluorobenzene;hydride;4-hydroxy-6-methylpyran-2-one;methyl 3-amino-4-methylbenzoate;methyl 3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate;methyl 3-(3-bromo-4-hydroxy-6-methyl-2-oxo-1-pyridinyl)-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate;molecular bromine;oxido formate;hydrochloride
CID 158446730
(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate
CID 63450626
(2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665539
(3-methoxyphenyl)methyl 3-amino-4-methylbenzoate
CID 60730922
methyl 3-[(3-amino-4-methylbenzoyl)amino]-4-chlorobenzoate
CID 28723647
4-hydroxy-1-[3-(1-methoxyethenyl)-2-methylphenyl]-6-methylpyridin-2-one
CID 89134144
methyl 3-[3-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
CID 126148006
3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzohydrazide
CID 118443940

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate?
The IUPAC name of 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate (CID 158581916) is 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate.
What is the SMILES notation for 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate?
The canonical SMILES for 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate is CC(=O)CC(O)=C1C(=O)OC(C)(C)OC1=O.COC(=O)c1ccc(C)c(-n2c(C)cc(O)cc2=O)c1.COC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate?
The InChIKey is HTIVLDBVOUHQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4.C10H12O6.C9H11NO2/c1-9-4-5-11(15(19)20-3)7-13(9)16-10(2)6-12(17)8-14(16)18;1-5(11)4-6(12)7-8(13)15-10(2,3)16-9(7)14;1-6-3-4-7(5-8(6)10)9(11)12-2/h4-8,17H,1-3H3;12H,4H2,1-3H3;3-5H,10H2,1-2H3.
What are the key properties of 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate?
5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate has a molecular weight of 666.68 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-3-oxobutylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione;methyl 3-amino-4-methylbenzoate;methyl 3-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)-4-methylbenzoate is sourced from PubChem (CID 158581916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).