(2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate)

C117H162N2O15 — CID 159841038

IUPAC(2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate)
SMILESCCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)Oc1ccccc1C(C)=O.CCC(C)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1.CCC(C)c1ccc(Cn2c3ccccc3c(=O)c3ccccc32)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C24H23NO.C19H19NO2.C14H18O3.3C10H20O2.3C10H14O/c1-3-17(2)19-14-12-18(13-15-19)16-25-22-10-6-4-8-20(22)24(26)21-9-5-7-11-23(21)25;1-3-13(2)15-10-8-14(9-11-15)12-20-18(21)16-6-4-5-7-17(16)19(20)22;1-5-14(3,4)13(16)17-12-9-7-6-8-11(12)10(2)15;3*1-7-10(5,6)8(11)12-9(2,3)4;3*1-3-8(2)9-4-6-10(11)7-5-9/h4-15,17H,3,16H2,1-2H3;4-11,13H,3,12H2,1-2H3;6-9H,5H2,1-4H3;3*7H2,1-6H3;3*4-8,11H,3H2,1-2H3
InChIKeyNORIALGKFRUGLW-UHFFFAOYSA-N
MW1836.58 g/mol
LogP29.95
Rot. Bonds24

About (2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate)

(2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate) (PubChem CID 159841038) has the molecular formula C117H162N2O15 and a molecular weight of 1836.58 g/mol. Its IUPAC name is (2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate).

Molecular Properties

Compound Name(2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate)
PubChem CID159841038
Molecular FormulaC117H162N2O15
Molecular Weight1836.58 g/mol
Exact Mass1835.20
IUPAC Name(2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate)
SMILESCCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)Oc1ccccc1C(C)=O.CCC(C)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1.CCC(C)c1ccc(Cn2c3ccccc3c(=O)c3ccccc32)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C24H23NO.C19H19NO2.C14H18O3.3C10H20O2.3C10H14O/c1-3-17(2)19-14-12-18(13-15-19)16-25-22-10-6-4-8-20(22)24(26)21-9-5-7-11-23(21)25;1-3-13(2)15-10-8-14(9-11-15)12-20-18(21)16-6-4-5-7-17(16)19(20)22;1-5-14(3,4)13(16)17-12-9-7-6-8-11(12)10(2)15;3*1-7-10(5,6)8(11)12-9(2,3)4;3*1-3-8(2)9-4-6-10(11)7-5-9/h4-15,17H,3,16H2,1-2H3;4-11,13H,3,12H2,1-2H3;6-9H,5H2,1-4H3;3*7H2,1-6H3;3*4-8,11H,3H2,1-2H3
InChIKeyNORIALGKFRUGLW-UHFFFAOYSA-N
XLogP29.95
TPSA242.34 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001836.58
LogP ≤ 529.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate)?
The IUPAC name of (2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate) (CID 159841038) is (2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate).
What is the SMILES notation for (2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate)?
The canonical SMILES for (2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate) is CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)Oc1ccccc1C(C)=O.CCC(C)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1.CCC(C)c1ccc(Cn2c3ccccc3c(=O)c3ccccc32)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.
What is the InChIKey of (2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate)?
The InChIKey is NORIALGKFRUGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO.C19H19NO2.C14H18O3.3C10H20O2.3C10H14O/c1-3-17(2)19-14-12-18(13-15-19)16-25-22-10-6-4-8-20(22)24(26)21-9-5-7-11-23(21)25;1-3-13(2)15-10-8-14(9-11-15)12-20-18(21)16-6-4-5-7-17(16)19(20)22;1-5-14(3,4)13(16)17-12-9-7-6-8-11(12)10(2)15;3*1-7-10(5,6)8(11)12-9(2,3)4;3*1-3-8(2)9-4-6-10(11)7-5-9/h4-15,17H,3,16H2,1-2H3;4-11,13H,3,12H2,1-2H3;6-9H,5H2,1-4H3;3*7H2,1-6H3;3*4-8,11H,3H2,1-2H3.
What are the key properties of (2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate)?
(2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate) has a molecular weight of 1836.58 g/mol, XLogP of 29.95, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);10-[(4-butan-2-ylphenyl)methyl]acridin-9-one;2-[(4-butan-2-ylphenyl)methyl]isoindole-1,3-dione;tris(tert-butyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 159841038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).