2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione

C73H119N5O18S2 — CID 158321715

IUPAC2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
SMILESC.CC(C)C(=O)CC(=O)C(C)C.CC(C)C(=O)CCOCCNC(=O)CN1C(=O)CC(C(C)C)C1=O.CC(C)C(=O)CN1C(=O)CC(C(C)C)C1=O.CC(C)C(=O)CSC1CC(=O)N(CC(=O)C(C)C)C1=O.CC(C)C(=O)CSC1CC(=O)N(CC2CCC(C(=O)C(C)C)CC2)C1=O
InChIInChI=1S/C20H31NO4S.C17H28N2O5.C14H21NO4S.C12H19NO3.C9H16O2.CH4/c1-12(2)16(22)11-26-17-9-18(23)21(20(17)25)10-14-5-7-15(8-6-14)19(24)13(3)4;1-11(2)13-9-16(22)19(17(13)23)10-15(21)18-6-8-24-7-5-14(20)12(3)4;1-8(2)10(16)6-15-13(18)5-12(14(15)19)20-7-11(17)9(3)4;1-7(2)9-5-11(15)13(12(9)16)6-10(14)8(3)4;1-6(2)8(10)5-9(11)7(3)4;/h12-15,17H,5-11H2,1-4H3;11-13H,5-10H2,1-4H3,(H,18,21);8-9,12H,5-7H2,1-4H3;7-9H,5-6H2,1-4H3;6-7H,5H2,1-4H3;1H4
InChIKeyGOXUJPXXUHQSRK-UHFFFAOYSA-N
MW1418.91 g/mol
LogP8.87
Rot. Bonds33

About 2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione

2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione (PubChem CID 158321715) has the molecular formula C73H119N5O18S2 and a molecular weight of 1418.91 g/mol. Its IUPAC name is 2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
PubChem CID158321715
Molecular FormulaC73H119N5O18S2
Molecular Weight1418.91 g/mol
Exact Mass1417.80
IUPAC Name2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
SMILESC.CC(C)C(=O)CC(=O)C(C)C.CC(C)C(=O)CCOCCNC(=O)CN1C(=O)CC(C(C)C)C1=O.CC(C)C(=O)CN1C(=O)CC(C(C)C)C1=O.CC(C)C(=O)CSC1CC(=O)N(CC(=O)C(C)C)C1=O.CC(C)C(=O)CSC1CC(=O)N(CC2CCC(C(=O)C(C)C)CC2)C1=O
InChIInChI=1S/C20H31NO4S.C17H28N2O5.C14H21NO4S.C12H19NO3.C9H16O2.CH4/c1-12(2)16(22)11-26-17-9-18(23)21(20(17)25)10-14-5-7-15(8-6-14)19(24)13(3)4;1-11(2)13-9-16(22)19(17(13)23)10-15(21)18-6-8-24-7-5-14(20)12(3)4;1-8(2)10(16)6-15-13(18)5-12(14(15)19)20-7-11(17)9(3)4;1-7(2)9-5-11(15)13(12(9)16)6-10(14)8(3)4;1-6(2)8(10)5-9(11)7(3)4;/h12-15,17H,5-11H2,1-4H3;11-13H,5-10H2,1-4H3,(H,18,21);8-9,12H,5-7H2,1-4H3;7-9H,5-6H2,1-4H3;6-7H,5H2,1-4H3;1H4
InChIKeyGOXUJPXXUHQSRK-UHFFFAOYSA-N
XLogP8.87
TPSA324.41 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001418.91
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione (CID 158321715) is 2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione is C.CC(C)C(=O)CC(=O)C(C)C.CC(C)C(=O)CCOCCNC(=O)CN1C(=O)CC(C(C)C)C1=O.CC(C)C(=O)CN1C(=O)CC(C(C)C)C1=O.CC(C)C(=O)CSC1CC(=O)N(CC(=O)C(C)C)C1=O.CC(C)C(=O)CSC1CC(=O)N(CC2CCC(C(=O)C(C)C)CC2)C1=O.
What is the InChIKey of 2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione?
The InChIKey is GOXUJPXXUHQSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4S.C17H28N2O5.C14H21NO4S.C12H19NO3.C9H16O2.CH4/c1-12(2)16(22)11-26-17-9-18(23)21(20(17)25)10-14-5-7-15(8-6-14)19(24)13(3)4;1-11(2)13-9-16(22)19(17(13)23)10-15(21)18-6-8-24-7-5-14(20)12(3)4;1-8(2)10(16)6-15-13(18)5-12(14(15)19)20-7-11(17)9(3)4;1-7(2)9-5-11(15)13(12(9)16)6-10(14)8(3)4;1-6(2)8(10)5-9(11)7(3)4;/h12-15,17H,5-11H2,1-4H3;11-13H,5-10H2,1-4H3,(H,18,21);8-9,12H,5-7H2,1-4H3;7-9H,5-6H2,1-4H3;6-7H,5H2,1-4H3;1H4.
What are the key properties of 2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione?
2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 1418.91 g/mol, XLogP of 8.87, 33 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptane-3,5-dione;2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(4-methyl-3-oxopentoxy)ethyl]acetamide;methane;1-(3-methyl-2-oxobutyl)-3-(3-methyl-2-oxobutyl)sulfanylpyrrolidine-2,5-dione;1-(3-methyl-2-oxobutyl)-3-propan-2-ylpyrrolidine-2,5-dione;3-(3-methyl-2-oxobutyl)sulfanyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 158321715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).