ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate

C91H168O12 — CID 159020969

About ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate

ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate (PubChem CID 159020969) has the molecular formula C91H168O12 and a molecular weight of 1454.33 g/mol. Its IUPAC name is ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 159020969
• Molecular Formula: C91H168O12
• Molecular Weight: 1454.33 g/mol
• Exact Mass: 1453.25
• IUPAC Name: ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.CC.CC.CC.CCC(C)(C)C(=O)OC(C)(C)C12CC3C4CC5CC3C(C1)C(C5)C4C2.CCC(C)(C)C(=O)OC(C)OC12CC3C4CC5CC3C(C1)C(C5)C4C2.CCC(C)(C)C(=O)OC(C)OC12CC3CC4C5CC(CC41)CC2C5C3.CCC(C)(C)C(=O)OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H36O2.2C22H34O3.C12H22O4.3C2H6.6CH4/c1-6-21(2,3)20(24)25-22(4,5)23-10-17-14-7-13-8-15(17)19(12-23)16(9-13)18(14)11-23;1-5-21(3,4)20(23)24-12(2)25-22-11-14-7-16-15-6-13(9-18(16)22)10-19(22)17(15)8-14;1-5-21(3,4)20(23)24-12(2)25-22-9-17-14-6-13-7-15(17)19(11-22)16(8-13)18(14)10-22;1-7-12(5,6)10(14)15-8-9(13)16-11(2,3)4;3*1-2;;;;;;/h13-19H,6-12H2,1-5H3;2*12-19H,5-11H2,1-4H3;7-8H2,1-6H3;3*1-2H3;6*1H4
• InChIKey: JTRPFCHFZLXEBO-UHFFFAOYSA-N
• XLogP: 24.23
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1454.33
LogP ≤ 5	24.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate (CID 159020969) is ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate.

What is the SMILES notation for ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate?

The canonical SMILES for ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate is C.C.C.C.C.C.CC.CC.CC.CCC(C)(C)C(=O)OC(C)(C)C12CC3C4CC5CC3C(C1)C(C5)C4C2.CCC(C)(C)C(=O)OC(C)OC12CC3C4CC5CC3C(C1)C(C5)C4C2.CCC(C)(C)C(=O)OC(C)OC12CC3CC4C5CC(CC41)CC2C5C3.CCC(C)(C)C(=O)OCC(=O)OC(C)(C)C.

What is the InChIKey of ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate?

The InChIKey is JTRPFCHFZLXEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2.2C22H34O3.C12H22O4.3C2H6.6CH4/c1-6-21(2,3)20(24)25-22(4,5)23-10-17-14-7-13-8-15(17)19(12-23)16(9-13)18(14)11-23;1-5-21(3,4)20(23)24-12(2)25-22-11-14-7-16-15-6-13(9-18(16)22)10-19(22)17(15)8-14;1-5-21(3,4)20(23)24-12(2)25-22-9-17-14-6-13-7-15(17)19(11-22)16(8-13)18(14)10-22;1-7-12(5,6)10(14)15-8-9(13)16-11(2,3)4;3*1-2;;;;;;/h13-19H,6-12H2,1-5H3;2*12-19H,5-11H2,1-4H3;7-8H2,1-6H3;3*1-2H3;6*1H4.

What are the key properties of ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate?

ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 1454.33 g/mol, XLogP of 24.23, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 159020969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).