bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol

C110H112O22 — CID 159105725

About bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol

bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol (PubChem CID 159105725) has the molecular formula C110H112O22 and a molecular weight of 1786.08 g/mol. Its IUPAC name is bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol.

Molecular Properties

• Compound Name: bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol
• PubChem CID: 159105725
• Molecular Formula: C110H112O22
• Molecular Weight: 1786.08 g/mol
• Exact Mass: 1784.76
• IUPAC Name: bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol
• SMILES: CC(CCO)CCO.CC(CCOC(=O)c1ccc(C(=O)c2ccccc2)cc1)CCOC(=O)c1ccc(C(=O)c2ccccc2)cc1.CCCC(C)(CO)CO.CCCC(C)(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)COC(=O)c1ccc(C(=O)c2ccccc2)cc1.O=C(O)c1ccc(C(=O)c2ccccc2)cc1.O=C(O)c1ccc(C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C35H32O6.C34H30O6.2C14H10O3.C7H16O2.C6H14O2/c1-3-22-35(2,23-40-33(38)29-18-14-27(15-19-29)31(36)25-10-6-4-7-11-25)24-41-34(39)30-20-16-28(17-21-30)32(37)26-12-8-5-9-13-26;1-24(20-22-39-33(37)29-16-12-27(13-17-29)31(35)25-8-4-2-5-9-25)21-23-40-34(38)30-18-14-28(15-19-30)32(36)26-10-6-3-7-11-26;2*15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-3-4-7(2,5-8)6-9;1-6(2-4-7)3-5-8/h4-21H,3,22-24H2,1-2H3;2-19,24H,20-23H2,1H3;2*1-9H,(H,16,17);8-9H,3-6H2,1-2H3;6-8H,2-5H2,1H3
• InChIKey: KDVYAHNPVAUFFP-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 363.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1786.08
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol?

The IUPAC name of bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol (CID 159105725) is bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol.

What is the SMILES notation for bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol?

The canonical SMILES for bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol is CC(CCO)CCO.CC(CCOC(=O)c1ccc(C(=O)c2ccccc2)cc1)CCOC(=O)c1ccc(C(=O)c2ccccc2)cc1.CCCC(C)(CO)CO.CCCC(C)(COC(=O)c1ccc(C(=O)c2ccccc2)cc1)COC(=O)c1ccc(C(=O)c2ccccc2)cc1.O=C(O)c1ccc(C(=O)c2ccccc2)cc1.O=C(O)c1ccc(C(=O)c2ccccc2)cc1.

What is the InChIKey of bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol?

The InChIKey is KDVYAHNPVAUFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O6.C34H30O6.2C14H10O3.C7H16O2.C6H14O2/c1-3-22-35(2,23-40-33(38)29-18-14-27(15-19-29)31(36)25-10-6-4-7-11-25)24-41-34(39)30-20-16-28(17-21-30)32(37)26-12-8-5-9-13-26;1-24(20-22-39-33(37)29-16-12-27(13-17-29)31(35)25-8-4-2-5-9-25)21-23-40-34(38)30-18-14-28(15-19-30)32(36)26-10-6-3-7-11-26;2*15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-3-4-7(2,5-8)6-9;1-6(2-4-7)3-5-8/h4-21H,3,22-24H2,1-2H3;2-19,24H,20-23H2,1H3;2*1-9H,(H,16,17);8-9H,3-6H2,1-2H3;6-8H,2-5H2,1H3.

What are the key properties of bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol?

bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol has a molecular weight of 1786.08 g/mol, XLogP of 19.94, 38 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-benzoylbenzoic acid);[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate;[5-(4-benzoylbenzoyl)oxy-3-methylpentyl] 4-benzoylbenzoate;3-methylpentane-1,5-diol;2-methyl-2-propylpropane-1,3-diol is sourced from PubChem (CID 159105725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).