[2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione

C46H74N2O16 — CID 157209055

IUPAC[2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione
SMILESCC(=O)CCC(=O)CCC(=O)C(C)C.CC(=O)CCC(=O)CNC(=O)CCC(=O)C(C)C.CC(=O)CCC(=O)CNC(=O)COC(=O)C(C)C.CC(=O)CCC(=O)COC(=O)C(C)C
InChIInChI=1S/C13H21NO4.C12H19NO5.C11H18O3.C10H16O4/c1-9(2)12(17)6-7-13(18)14-8-11(16)5-4-10(3)15;1-8(2)12(17)18-7-11(16)13-6-10(15)5-4-9(3)14;1-8(2)11(14)7-6-10(13)5-4-9(3)12;1-7(2)10(13)14-6-9(12)5-4-8(3)11/h9H,4-8H2,1-3H3,(H,14,18);8H,4-7H2,1-3H3,(H,13,16);8H,4-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyARRKJDNDLTYJPI-UHFFFAOYSA-N
MW911.10 g/mol
LogP4.34
Rot. Bonds30

About [2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione

[2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione (PubChem CID 157209055) has the molecular formula C46H74N2O16 and a molecular weight of 911.10 g/mol. Its IUPAC name is [2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione.

Molecular Properties

Compound Name[2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione
PubChem CID157209055
Molecular FormulaC46H74N2O16
Molecular Weight911.10 g/mol
Exact Mass910.50
IUPAC Name[2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione
SMILESCC(=O)CCC(=O)CCC(=O)C(C)C.CC(=O)CCC(=O)CNC(=O)CCC(=O)C(C)C.CC(=O)CCC(=O)CNC(=O)COC(=O)C(C)C.CC(=O)CCC(=O)COC(=O)C(C)C
InChIInChI=1S/C13H21NO4.C12H19NO5.C11H18O3.C10H16O4/c1-9(2)12(17)6-7-13(18)14-8-11(16)5-4-10(3)15;1-8(2)12(17)18-7-11(16)13-6-10(15)5-4-9(3)14;1-8(2)11(14)7-6-10(13)5-4-9(3)12;1-7(2)10(13)14-6-9(12)5-4-8(3)11/h9H,4-8H2,1-3H3,(H,14,18);8H,4-7H2,1-3H3,(H,13,16);8H,4-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyARRKJDNDLTYJPI-UHFFFAOYSA-N
XLogP4.34
TPSA281.50 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.10
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze [2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione with MolForge

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Related Compounds

N-(3-methyl-2-oxobutyl)-4-oxo-5-(propan-2-ylamino)pentanamide
CID 157115895
8-methyl-4,7-dioxo-N-propan-2-ylnonanamide
CID 157173964
4-oxo-N-(4-oxohexyl)-5-[[4-oxo-5-(2-oxopropoxy)pentanoyl]amino]pentanamide
CID 158753512
13-methyl-12-oxo-N-(2-oxopropyl)tetradecanamide;molecular hydrogen
CID 169209715
3-methyl-N-[4-(4-methyl-3-oxopentoxy)-2-oxobutyl]butanamide
CID 162778888
N-(2,5-dioxohexyl)acetamide;ethane;methane
CID 158011849
11-methyl-N-(3-methyl-2-oxobutyl)-10-oxododecanamide
CID 138660324
4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid
CID 146619598
benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate
CID 158057787
5-(3-carboxypropanoylamino)-4-oxopentanoic acid
CID 102302142
N-(6-methyl-2,5-dioxoheptyl)benzamide
CID 171414098
N'-(3-methyl-2-oxobutyl)pentanediamide
CID 59531401

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione?
The IUPAC name of [2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione (CID 157209055) is [2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione.
What is the SMILES notation for [2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione?
The canonical SMILES for [2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione is CC(=O)CCC(=O)CCC(=O)C(C)C.CC(=O)CCC(=O)CNC(=O)CCC(=O)C(C)C.CC(=O)CCC(=O)CNC(=O)COC(=O)C(C)C.CC(=O)CCC(=O)COC(=O)C(C)C.
What is the InChIKey of [2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione?
The InChIKey is ARRKJDNDLTYJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4.C12H19NO5.C11H18O3.C10H16O4/c1-9(2)12(17)6-7-13(18)14-8-11(16)5-4-10(3)15;1-8(2)12(17)18-7-11(16)13-6-10(15)5-4-9(3)14;1-8(2)11(14)7-6-10(13)5-4-9(3)12;1-7(2)10(13)14-6-9(12)5-4-8(3)11/h9H,4-8H2,1-3H3,(H,14,18);8H,4-7H2,1-3H3,(H,13,16);8H,4-7H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of [2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione?
[2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione has a molecular weight of 911.10 g/mol, XLogP of 4.34, 30 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dioxohexylamino)-2-oxoethyl] 2-methylpropanoate;N-(2,5-dioxohexyl)-5-methyl-4-oxohexanamide;2,5-dioxohexyl 2-methylpropanoate;9-methyldecane-2,5,8-trione is sourced from PubChem (CID 157209055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).