2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethylcyclohexane;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;ethylcyclopentane;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.2]octanyl) 2,2-dimethylbutanoate;tetrakis(2-methylbutanoic acid);methylcyclohexane;bis(methylcyclopentane);2-(3-methylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

C234H484O28 — CID 159138938

About 2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethylcyclohexane;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;ethylcyclopentane;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.2]octanyl) 2,2-dimethylbutanoate;tetrakis(2-methylbutanoic acid);methylcyclohexane;bis(methylcyclopentane);2-(3-methylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethylcyclohexane;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;ethylcyclopentane;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.2]octanyl) 2,2-dimethylbutanoate;tetrakis(2-methylbutanoic acid);methylcyclohexane;bis(methylcyclopentane);2-(3-methylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 159138938) has the molecular formula C234H484O28 and a molecular weight of 3746.42 g/mol. Its IUPAC name is 2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethylcyclohexane;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;ethylcyclopentane;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.2]octanyl) 2,2-dimethylbutanoate;tetrakis(2-methylbutanoic acid);methylcyclohexane;bis(methylcyclopentane);2-(3-methylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethylcyclohexane;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;ethylcyclopentane;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.2]octanyl) 2,2-dimethylbutanoate;tetrakis(2-methylbutanoic acid);methylcyclohexane;bis(methylcyclopentane);2-(3-methylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
• PubChem CID: 159138938
• Molecular Formula: C234H484O28
• Molecular Weight: 3746.42 g/mol
• Exact Mass: 3743.64
• IUPAC Name: 2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethylcyclohexane;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;ethylcyclopentane;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.2]octanyl) 2,2-dimethylbutanoate;tetrakis(2-methylbutanoic acid);methylcyclohexane;bis(methylcyclopentane);2-(3-methylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
• 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.CC1CCCC1.CC1CCCC1.CC1CCCCC1.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)C1.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CC2CCC1CC2.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(CC)CC2CCC1C2.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1.CCC1CCCC1.CCC1CCCCC1
• InChI: InChI=1S/C20H32O2.C19H32O2.C18H30O2.C17H28O2.2C15H26O2.C15H28O2.C14H26O2.C13H24O2.C8H16.2C7H14.C6H12O2.2C6H12.4C5H10O2.28CH4/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-11(3)16(18)19-17(5-2)14-7-12-6-13(9-14)10-15(17)8-12;1-5-14(2,3)13(16)17-15(4)10-11-6-8-12(15)9-7-11;1-5-14(3,4)13(16)17-15(6-2)10-11-7-8-12(15)9-11;1-7-14(3,4)13(16)17-15(5,6)12-9-8-11(2)10-12;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-2-7-5-3-4-6-7;1-4-6(2,3)5(7)8;2*1-6-4-2-3-5-6;4*1-3-4(2)5(6)7;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h12-17H,5-11H2,1-4H3;12-16H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;11-15H,4-10H2,1-3H3;2*11-12H,5-10H2,1-4H3;11-12H,7-10H2,1-6H3;5-11H2,1-4H3;5-10H2,1-4H3;8H,2-7H2,1H3;2*7H,2-6H2,1H3;4H2,1-3H3,(H,7,8);2*6H,2-5H2,1H3;4*4H,3H2,1-2H3,(H,6,7);28*1H4
• InChIKey: KHVXJTYWRXDGAA-UHFFFAOYSA-N
• XLogP: 74.53
• TPSA: 423.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 47
• Heavy Atoms: 262
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3746.42
LogP ≤ 5	74.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethylcyclohexane;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;ethylcyclopentane;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.2]octanyl) 2,2-dimethylbutanoate;tetrakis(2-methylbutanoic acid);methylcyclohexane;bis(methylcyclopentane);2-(3-methylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?

The IUPAC name of 2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethylcyclohexane;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;ethylcyclopentane;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.2]octanyl) 2,2-dimethylbutanoate;tetrakis(2-methylbutanoic acid);methylcyclohexane;bis(methylcyclopentane);2-(3-methylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (CID 159138938) is 2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethylcyclohexane;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;ethylcyclopentane;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.2]octanyl) 2,2-dimethylbutanoate;tetrakis(2-methylbutanoic acid);methylcyclohexane;bis(methylcyclopentane);2-(3-methylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.

What is the SMILES notation for 2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethylcyclohexane;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;ethylcyclopentane;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.2]octanyl) 2,2-dimethylbutanoate;tetrakis(2-methylbutanoic acid);methylcyclohexane;bis(methylcyclopentane);2-(3-methylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?

The canonical SMILES for 2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethylcyclohexane;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;ethylcyclopentane;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.2]octanyl) 2,2-dimethylbutanoate;tetrakis(2-methylbutanoic acid);methylcyclohexane;bis(methylcyclopentane);2-(3-methylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate 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.CC1CCCC1.CC1CCCC1.CC1CCCCC1.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)C1.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CC2CCC1CC2.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(CC)CC2CCC1C2.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1.CCC1CCCC1.CCC1CCCCC1.

What is the InChIKey of 2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethylcyclohexane;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;ethylcyclopentane;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.2]octanyl) 2,2-dimethylbutanoate;tetrakis(2-methylbutanoic acid);methylcyclohexane;bis(methylcyclopentane);2-(3-methylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?

The InChIKey is KHVXJTYWRXDGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2.C19H32O2.C18H30O2.C17H28O2.2C15H26O2.C15H28O2.C14H26O2.C13H24O2.C8H16.2C7H14.C6H12O2.2C6H12.4C5H10O2.28CH4/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-11(3)16(18)19-17(5-2)14-7-12-6-13(9-14)10-15(17)8-12;1-5-14(2,3)13(16)17-15(4)10-11-6-8-12(15)9-7-11;1-5-14(3,4)13(16)17-15(6-2)10-11-7-8-12(15)9-11;1-7-14(3,4)13(16)17-15(5,6)12-9-8-11(2)10-12;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-2-7-5-3-4-6-7;1-4-6(2,3)5(7)8;2*1-6-4-2-3-5-6;4*1-3-4(2)5(6)7;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h12-17H,5-11H2,1-4H3;12-16H,6-11H2,1-5H3;12-15H,5-11H2,1-4H3;11-15H,4-10H2,1-3H3;2*11-12H,5-10H2,1-4H3;11-12H,7-10H2,1-6H3;5-11H2,1-4H3;5-10H2,1-4H3;8H,2-7H2,1H3;2*7H,2-6H2,1H3;4H2,1-3H3,(H,7,8);2*6H,2-5H2,1H3;4*4H,3H2,1-2H3,(H,6,7);28*1H4.

What are the key properties of 2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethylcyclohexane;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;ethylcyclopentane;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.2]octanyl) 2,2-dimethylbutanoate;tetrakis(2-methylbutanoic acid);methylcyclohexane;bis(methylcyclopentane);2-(3-methylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?

2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethylcyclohexane;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;ethylcyclopentane;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.2]octanyl) 2,2-dimethylbutanoate;tetrakis(2-methylbutanoic acid);methylcyclohexane;bis(methylcyclopentane);2-(3-methylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 3746.42 g/mol, XLogP of 74.53, 47 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylbutanoic acid;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;ethylcyclohexane;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;ethylcyclopentane;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-bicyclo[2.2.2]octanyl) 2,2-dimethylbutanoate;tetrakis(2-methylbutanoic acid);methylcyclohexane;bis(methylcyclopentane);2-(3-methylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159138938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).