benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;propyl 2-methylpropanoate

C112H196O12Si — CID 157477780

About benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;propyl 2-methylpropanoate

benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;propyl 2-methylpropanoate (PubChem CID 157477780) has the molecular formula C112H196O12Si and a molecular weight of 1762.87 g/mol. Its IUPAC name is benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;propyl 2-methylpropanoate.

Molecular Properties

• Compound Name: benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;propyl 2-methylpropanoate
• PubChem CID: 157477780
• Molecular Formula: C112H196O12Si
• Molecular Weight: 1762.87 g/mol
• Exact Mass: 1761.45
• IUPAC Name: benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;propyl 2-methylpropanoate
• SMILES: C=CCC(C)C.C=CCOC(=O)C(C)C.CC(=O)C(C)C.CC(C)C.CC(C)C.CC(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C(=O)OCc1ccccc1.CC(C)CC(C)C.CC(C)COC(=O)C(C)C.CC(C)C[Si](C)(C)C(C)C.CC(C)Cc1ccc(CO)cc1.CC(C)Cc1ccccc1.CCC(C)C.CCCOC(=O)C(C)C
• InChI: InChI=1S/C18H18O2.C11H14O2.C11H16O.C10H14.C9H22Si.C8H16O2.C7H14O2.C7H12O2.C7H16.C6H12.C5H10O.C5H12.2C4H10/c1-12(2)18(19)20-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-9(2)7-10-3-5-11(8-12)6-4-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)7-10(5,6)9(3)4;1-6(2)5-10-8(9)7(3)4;2*1-4-5-9-7(8)6(2)3;1-6(2)5-7(3)4;1-4-5-6(2)3;1-4(2)5(3)6;1-4-5(2)3;2*1-4(2)3/h3-10,12,17H,11H2,1-2H3;3-7,9H,8H2,1-2H3;3-6,9,12H,7-8H2,1-2H3;3-7,9H,8H2,1-2H3;8-9H,7H2,1-6H3;6-7H,5H2,1-4H3;6H,4-5H2,1-3H3;4,6H,1,5H2,2-3H3;6-7H,5H2,1-4H3;4,6H,1,5H2,2-3H3;4H,1-3H3;5H,4H2,1-3H3;2*4H,1-3H3
• InChIKey: BVUJSANPPBBWBJ-UHFFFAOYSA-N
• XLogP: 31.73
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1762.87
LogP ≤ 5	31.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;propyl 2-methylpropanoate?

The IUPAC name of benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;propyl 2-methylpropanoate (CID 157477780) is benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;propyl 2-methylpropanoate.

What is the SMILES notation for benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;propyl 2-methylpropanoate?

The canonical SMILES for benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;propyl 2-methylpropanoate is C=CCC(C)C.C=CCOC(=O)C(C)C.CC(=O)C(C)C.CC(C)C.CC(C)C.CC(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C(=O)OCc1ccccc1.CC(C)CC(C)C.CC(C)COC(=O)C(C)C.CC(C)C[Si](C)(C)C(C)C.CC(C)Cc1ccc(CO)cc1.CC(C)Cc1ccccc1.CCC(C)C.CCCOC(=O)C(C)C.

What is the InChIKey of benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;propyl 2-methylpropanoate?

The InChIKey is BVUJSANPPBBWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2.C11H14O2.C11H16O.C10H14.C9H22Si.C8H16O2.C7H14O2.C7H12O2.C7H16.C6H12.C5H10O.C5H12.2C4H10/c1-12(2)18(19)20-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-9(2)7-10-3-5-11(8-12)6-4-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)7-10(5,6)9(3)4;1-6(2)5-10-8(9)7(3)4;2*1-4-5-9-7(8)6(2)3;1-6(2)5-7(3)4;1-4-5-6(2)3;1-4(2)5(3)6;1-4-5(2)3;2*1-4(2)3/h3-10,12,17H,11H2,1-2H3;3-7,9H,8H2,1-2H3;3-6,9,12H,7-8H2,1-2H3;3-7,9H,8H2,1-2H3;8-9H,7H2,1-6H3;6-7H,5H2,1-4H3;6H,4-5H2,1-3H3;4,6H,1,5H2,2-3H3;6-7H,5H2,1-4H3;4,6H,1,5H2,2-3H3;4H,1-3H3;5H,4H2,1-3H3;2*4H,1-3H3.

What are the key properties of benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;propyl 2-methylpropanoate?

benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;propyl 2-methylpropanoate has a molecular weight of 1762.87 g/mol, XLogP of 31.73, 29 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;propyl 2-methylpropanoate is sourced from PubChem (CID 157477780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).