3,5-dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene

C133H150F6N4O19 — CID 159323021

About 3,5-dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene

3,5-dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene (PubChem CID 159323021) has the molecular formula C133H150F6N4O19 and a molecular weight of 2222.66 g/mol. Its IUPAC name is 3,5-dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene.

Molecular Properties

• Compound Name: 3,5-dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene
• PubChem CID: 159323021
• Molecular Formula: C133H150F6N4O19
• Molecular Weight: 2222.66 g/mol
• Exact Mass: 2221.08
• IUPAC Name: 3,5-dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene
• SMILES: C=C(C)C(=O)OCCOC(=O)c1cc(C)cc(C)c1.C=CC(=O)OCCOC(=O)c1cc(C)cc(C)c1.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc(C)cc(C(=O)O)c1.Cc1ccc(C)c(C)c1.Cc1ccc(O)c(C)c1
• InChI: InChI=1S/2C21H15F3N2O4.C15H18O4.C14H16O4.3C12H18.C9H10O2.C9H12.C8H10O/c2*1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-10(2)14(16)18-5-6-19-15(17)13-8-11(3)7-12(4)9-13;1-4-13(15)17-5-6-18-14(16)12-8-10(2)7-11(3)9-12;3*1-7-8(2)10(4)12(6)11(5)9(7)3;1-6-3-7(2)5-8(4-6)9(10)11;1-7-4-5-8(2)9(3)6-7;1-6-3-4-8(9)7(2)5-6/h2*4-9H,1-3H3;7-9H,1,5-6H2,2-4H3;4,7-9H,1,5-6H2,2-3H3;3*1-6H3;3-5H,1-2H3,(H,10,11);4-6H,1-3H3;3-5,9H,1-2H3
• InChIKey: LDZSQFUGPVUJHT-UHFFFAOYSA-N
• XLogP: 28.02
• TPSA: 312.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2222.66
LogP ≤ 5	28.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene?

The IUPAC name of 3,5-dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene (CID 159323021) is 3,5-dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene.

What is the SMILES notation for 3,5-dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene?

The canonical SMILES for 3,5-dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene is C=C(C)C(=O)OCCOC(=O)c1cc(C)cc(C)c1.C=CC(=O)OCCOC(=O)c1cc(C)cc(C)c1.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc(C)cc(C(=O)O)c1.Cc1ccc(C)c(C)c1.Cc1ccc(O)c(C)c1.

What is the InChIKey of 3,5-dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene?

The InChIKey is LDZSQFUGPVUJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15F3N2O4.C15H18O4.C14H16O4.3C12H18.C9H10O2.C9H12.C8H10O/c2*1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-10(2)14(16)18-5-6-19-15(17)13-8-11(3)7-12(4)9-13;1-4-13(15)17-5-6-18-14(16)12-8-10(2)7-11(3)9-12;3*1-7-8(2)10(4)12(6)11(5)9(7)3;1-6-3-7(2)5-8(4-6)9(10)11;1-7-4-5-8(2)9(3)6-7;1-6-3-4-8(9)7(2)5-6/h2*4-9H,1-3H3;7-9H,1,5-6H2,2-4H3;4,7-9H,1,5-6H2,2-3H3;3*1-6H3;3-5H,1-2H3,(H,10,11);4-6H,1-3H3;3-5,9H,1-2H3.

What are the key properties of 3,5-dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene?

3,5-dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene has a molecular weight of 2222.66 g/mol, XLogP of 28.02, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethylbenzoic acid;2,4-dimethylphenol;tris(1,2,3,4,5,6-hexamethylbenzene);2-(2-methylprop-2-enoyloxy)ethyl 3,5-dimethylbenzoate;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);2-prop-2-enoyloxyethyl 3,5-dimethylbenzoate;1,2,4-trimethylbenzene is sourced from PubChem (CID 159323021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).