benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide

C87H113F3N4O18 — CID 157303643

About benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide

benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide (PubChem CID 157303643) has the molecular formula C87H113F3N4O18 and a molecular weight of 1559.86 g/mol. Its IUPAC name is benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide.

Molecular Properties

• Compound Name: benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide
• PubChem CID: 157303643
• Molecular Formula: C87H113F3N4O18
• Molecular Weight: 1559.86 g/mol
• Exact Mass: 1558.80
• IUPAC Name: benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide
• SMILES: CC(=O)C(CC(=O)C(C)(C)C)C(=O)OCc1ccccc1.CC(=O)CC(=O)OCc1ccccc1.CCCCn1c(C(C)(C)C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C.CCOC(=O)CCn1c(C(C)(C)C)cc(C(=O)O)c1C.CCOC(=O)CCn1c(C(C)(C)C)cc(C(=O)OCc2ccccc2)c1C.O=C=O
• InChI: InChI=1S/C22H29NO4.C21H27F3N2O.C17H22O4.C15H23NO4.C11H12O3.CO2/c1-6-26-20(24)12-13-23-16(2)18(14-19(23)22(3,4)5)21(25)27-15-17-10-8-7-9-11-17;1-6-7-11-26-14(2)17(13-18(26)20(3,4)5)19(27)25-16-10-8-9-15(12-16)21(22,23)24;1-12(18)14(10-15(19)17(2,3)4)16(20)21-11-13-8-6-5-7-9-13;1-6-20-13(17)7-8-16-10(2)11(14(18)19)9-12(16)15(3,4)5;1-9(12)7-11(13)14-8-10-5-3-2-4-6-10;2-1-3/h7-11,14H,6,12-13,15H2,1-5H3;8-10,12-13H,6-7,11H2,1-5H3,(H,25,27);5-9,14H,10-11H2,1-4H3;9H,6-8H2,1-5H3,(H,18,19);2-6H,7-8H2,1H3
• InChIKey: BCEQVTOYSAMZHO-UHFFFAOYSA-N
• XLogP: 17.38
• TPSA: 298.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1559.86
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide?

The IUPAC name of benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide (CID 157303643) is benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide.

What is the SMILES notation for benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide?

The canonical SMILES for benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide is CC(=O)C(CC(=O)C(C)(C)C)C(=O)OCc1ccccc1.CC(=O)CC(=O)OCc1ccccc1.CCCCn1c(C(C)(C)C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C.CCOC(=O)CCn1c(C(C)(C)C)cc(C(=O)O)c1C.CCOC(=O)CCn1c(C(C)(C)C)cc(C(=O)OCc2ccccc2)c1C.O=C=O.

What is the InChIKey of benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide?

The InChIKey is BCEQVTOYSAMZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4.C21H27F3N2O.C17H22O4.C15H23NO4.C11H12O3.CO2/c1-6-26-20(24)12-13-23-16(2)18(14-19(23)22(3,4)5)21(25)27-15-17-10-8-7-9-11-17;1-6-7-11-26-14(2)17(13-18(26)20(3,4)5)19(27)25-16-10-8-9-15(12-16)21(22,23)24;1-12(18)14(10-15(19)17(2,3)4)16(20)21-11-13-8-6-5-7-9-13;1-6-20-13(17)7-8-16-10(2)11(14(18)19)9-12(16)15(3,4)5;1-9(12)7-11(13)14-8-10-5-3-2-4-6-10;2-1-3/h7-11,14H,6,12-13,15H2,1-5H3;8-10,12-13H,6-7,11H2,1-5H3,(H,25,27);5-9,14H,10-11H2,1-4H3;9H,6-8H2,1-5H3,(H,18,19);2-6H,7-8H2,1H3;.

What are the key properties of benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide?

benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide has a molecular weight of 1559.86 g/mol, XLogP of 17.38, 27 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-acetyl-5,5-dimethyl-4-oxohexanoate;benzyl 5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylate;benzyl 3-oxobutanoate;1-butyl-5-tert-butyl-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide is sourced from PubChem (CID 157303643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).