tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate

C66H136O9 — CID 158164406

About tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate

tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate (PubChem CID 158164406) has the molecular formula C66H136O9 and a molecular weight of 1073.80 g/mol. Its IUPAC name is tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate
• PubChem CID: 158164406
• Molecular Formula: C66H136O9
• Molecular Weight: 1073.80 g/mol
• Exact Mass: 1073.02
• IUPAC Name: tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C(C)C.CCC(C)(C)C(=O)OC(C)(C)C1CCCC1.CCC(C)(C)C(=O)OC(C)OC12CC3CC4C5CC(CC41)CC2C5C3
• InChI: InChI=1S/C22H34O3.C14H26O2.C12H24O2.C10H20O2.8CH4/c1-5-21(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;1-6-13(2,3)12(15)16-14(4,5)11-9-7-8-10-11;1-8-11(4,5)10(13)14-12(6,7)9(2)3;1-7-10(5,6)8(11)12-9(2,3)4;;;;;;;;/h12-19H,5-11H2,1-4H3;11H,6-10H2,1-5H3;9H,8H2,1-7H3;7H2,1-6H3;8*1H4
• InChIKey: FWQYXUYFDLVNTF-UHFFFAOYSA-N
• XLogP: 19.98
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.80
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate?

The IUPAC name of tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate (CID 158164406) is tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate.

What is the SMILES notation for tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate?

The canonical SMILES for tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C(C)C.CCC(C)(C)C(=O)OC(C)(C)C1CCCC1.CCC(C)(C)C(=O)OC(C)OC12CC3CC4C5CC(CC41)CC2C5C3.

What is the InChIKey of tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate?

The InChIKey is FWQYXUYFDLVNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3.C14H26O2.C12H24O2.C10H20O2.8CH4/c1-5-21(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;1-6-13(2,3)12(15)16-14(4,5)11-9-7-8-10-11;1-8-11(4,5)10(13)14-12(6,7)9(2)3;1-7-10(5,6)8(11)12-9(2,3)4;;;;;;;;/h12-19H,5-11H2,1-4H3;11H,6-10H2,1-5H3;9H,8H2,1-7H3;7H2,1-6H3;8*1H4.

What are the key properties of tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate?

tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 1073.80 g/mol, XLogP of 19.98, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158164406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).