benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate)

C152H310O27 — CID 162155080

About benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate)

benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate) (PubChem CID 162155080) has the molecular formula C152H310O27 and a molecular weight of 2570.13 g/mol. Its IUPAC name is benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate).

Molecular Properties

• Compound Name: benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate)
• PubChem CID: 162155080
• Molecular Formula: C152H310O27
• Molecular Weight: 2570.13 g/mol
• Exact Mass: 2568.29
• IUPAC Name: benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate)
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)C(=O)OC.CCC(C)C(=O)OC.CCC(C)C(=O)OCC(O)CO.CCC(C)C(=O)OCC(O)CO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCc1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1
• InChI: InChI=1S/C12H16O2.7C10H14O.2C8H16O4.2C7H14O3.2C6H12O2.28CH4/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11;4*1-3-8(2)9-4-6-10(11)7-5-9;3*1-3-8(2)9-5-4-6-10(11)7-9;2*1-3-6(2)8(11)12-5-7(10)4-9;2*1-3-6(2)7(9)10-5-4-8;2*1-4-5(2)6(7)8-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-8,10H,3,9H2,1-2H3;7*4-8,11H,3H2,1-2H3;2*6-7,9-10H,3-5H2,1-2H3;2*6,8H,3-5H2,1-2H3;2*5H,4H2,1-3H3;28*1H4
• InChIKey: ZLSDRMQLCABTSA-UHFFFAOYSA-N
• XLogP: 44.33
• TPSA: 447.09 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2570.13
LogP ≤ 5	44.33
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate)?

The IUPAC name of benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate) (CID 162155080) is benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate).

What is the SMILES notation for benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate)?

The canonical SMILES for benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate) is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)C(=O)OC.CCC(C)C(=O)OC.CCC(C)C(=O)OCC(O)CO.CCC(C)C(=O)OCC(O)CO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCc1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.

What is the InChIKey of benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate)?

The InChIKey is ZLSDRMQLCABTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.7C10H14O.2C8H16O4.2C7H14O3.2C6H12O2.28CH4/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11;4*1-3-8(2)9-4-6-10(11)7-5-9;3*1-3-8(2)9-5-4-6-10(11)7-9;2*1-3-6(2)8(11)12-5-7(10)4-9;2*1-3-6(2)7(9)10-5-4-8;2*1-4-5(2)6(7)8-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-8,10H,3,9H2,1-2H3;7*4-8,11H,3H2,1-2H3;2*6-7,9-10H,3-5H2,1-2H3;2*6,8H,3-5H2,1-2H3;2*5H,4H2,1-3H3;28*1H4.

What are the key properties of benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate)?

benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate) has a molecular weight of 2570.13 g/mol, XLogP of 44.33, 40 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-methylbutanoate;tris(3-butan-2-ylphenol);tetrakis(4-butan-2-ylphenol);bis(2,3-dihydroxypropyl 2-methylbutanoate);bis(2-hydroxyethyl 2-methylbutanoate);methane;bis(methyl 2-methylbutanoate) is sourced from PubChem (CID 162155080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).