3-(3-carboxy-2-methylbutanoyl)oxyadamantane-1-carboxylic acid;2,3-dimethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(2-methyl-2-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;methyl 2,3-dimethyl-4-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate

C118H203NO24 — CID 162171091

About 3-(3-carboxy-2-methylbutanoyl)oxyadamantane-1-carboxylic acid;2,3-dimethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(2-methyl-2-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;methyl 2,3-dimethyl-4-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate

3-(3-carboxy-2-methylbutanoyl)oxyadamantane-1-carboxylic acid;2,3-dimethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(2-methyl-2-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;methyl 2,3-dimethyl-4-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate (PubChem CID 162171091) has the molecular formula C118H203NO24 and a molecular weight of 2019.90 g/mol. Its IUPAC name is 3-(3-carboxy-2-methylbutanoyl)oxyadamantane-1-carboxylic acid;2,3-dimethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(2-methyl-2-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;methyl 2,3-dimethyl-4-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate.

Molecular Properties

• Compound Name: 3-(3-carboxy-2-methylbutanoyl)oxyadamantane-1-carboxylic acid;2,3-dimethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(2-methyl-2-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;methyl 2,3-dimethyl-4-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
• PubChem CID: 162171091
• Molecular Formula: C118H203NO24
• Molecular Weight: 2019.90 g/mol
• Exact Mass: 2018.47
• IUPAC Name: 3-(3-carboxy-2-methylbutanoyl)oxyadamantane-1-carboxylic acid;2,3-dimethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(2-methyl-2-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;methyl 2,3-dimethyl-4-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate
• SMILES: C.C.C.C.C.C.CC(C(=O)O)C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(C(=O)O)C(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.CCC(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.COC(=O)C(C)C(C)C(=O)N[C@@H]1C[C@@H]2C[C@H](C1C)C2(C)C
• InChI: InChI=1S/C17H29NO3.C17H24O6.C17H26O4.C16H26O2.C15H22O4.C15H24O3.C15H28O2.6CH4/c1-9(10(2)16(20)21-6)15(19)18-14-8-12-7-13(11(14)3)17(12,4)5;1-9(13(18)19)10(2)14(20)23-17-6-11-3-12(7-17)5-16(4-11,8-17)15(21)22;1-9(15(18)19)10(2)16(20)21-17(3)13-5-11-4-12(7-13)8-14(17)6-11;1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-3-9(2)13(16)19-15-6-10-4-11(7-15)14(17)18-12(5-10)8-15;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-6-12(3)14(16)17-15(4,5)13-9-7-11(2)8-10-13;;;;;;/h9-14H,7-8H2,1-6H3,(H,18,19);9-12H,3-8H2,1-2H3,(H,18,19)(H,21,22);9-14H,4-8H2,1-3H3,(H,18,19);10-14H,4-9H2,1-3H3;9-12H,3-8H2,1-2H3;10-12,17H,3-9H2,1-2H3;11-13H,6-10H2,1-5H3;6*1H4/t9?,10?,11?,12-,13+,14+;;;;;;;;;;;;/m0............/s1
• InChIKey: ZNUKBQBYACPMLH-PFOFBIMTSA-N
• XLogP: 24.93
• TPSA: 371.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2019.90
LogP ≤ 5	24.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxy-2-methylbutanoyl)oxyadamantane-1-carboxylic acid;2,3-dimethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(2-methyl-2-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;methyl 2,3-dimethyl-4-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate?

The IUPAC name of 3-(3-carboxy-2-methylbutanoyl)oxyadamantane-1-carboxylic acid;2,3-dimethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(2-methyl-2-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;methyl 2,3-dimethyl-4-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate (CID 162171091) is 3-(3-carboxy-2-methylbutanoyl)oxyadamantane-1-carboxylic acid;2,3-dimethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(2-methyl-2-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;methyl 2,3-dimethyl-4-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate.

What is the SMILES notation for 3-(3-carboxy-2-methylbutanoyl)oxyadamantane-1-carboxylic acid;2,3-dimethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(2-methyl-2-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;methyl 2,3-dimethyl-4-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate?

The canonical SMILES for 3-(3-carboxy-2-methylbutanoyl)oxyadamantane-1-carboxylic acid;2,3-dimethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(2-methyl-2-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;methyl 2,3-dimethyl-4-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate is C.C.C.C.C.C.CC(C(=O)O)C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(C(=O)O)C(C)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.CCC(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.COC(=O)C(C)C(C)C(=O)N[C@@H]1C[C@@H]2C[C@H](C1C)C2(C)C.

What is the InChIKey of 3-(3-carboxy-2-methylbutanoyl)oxyadamantane-1-carboxylic acid;2,3-dimethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(2-methyl-2-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;methyl 2,3-dimethyl-4-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate?

The InChIKey is ZNUKBQBYACPMLH-PFOFBIMTSA-N. The full InChI is InChI=1S/C17H29NO3.C17H24O6.C17H26O4.C16H26O2.C15H22O4.C15H24O3.C15H28O2.6CH4/c1-9(10(2)16(20)21-6)15(19)18-14-8-12-7-13(11(14)3)17(12,4)5;1-9(13(18)19)10(2)14(20)23-17-6-11-3-12(7-17)5-16(4-11,8-17)15(21)22;1-9(15(18)19)10(2)16(20)21-17(3)13-5-11-4-12(7-13)8-14(17)6-11;1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-3-9(2)13(16)19-15-6-10-4-11(7-15)14(17)18-12(5-10)8-15;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-6-12(3)14(16)17-15(4,5)13-9-7-11(2)8-10-13;;;;;;/h9-14H,7-8H2,1-6H3,(H,18,19);9-12H,3-8H2,1-2H3,(H,18,19)(H,21,22);9-14H,4-8H2,1-3H3,(H,18,19);10-14H,4-9H2,1-3H3;9-12H,3-8H2,1-2H3;10-12,17H,3-9H2,1-2H3;11-13H,6-10H2,1-5H3;6*1H4/t9?,10?,11?,12-,13+,14+;;;;;;;;;;;;/m0............/s1.

What are the key properties of 3-(3-carboxy-2-methylbutanoyl)oxyadamantane-1-carboxylic acid;2,3-dimethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(2-methyl-2-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;methyl 2,3-dimethyl-4-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate?

3-(3-carboxy-2-methylbutanoyl)oxyadamantane-1-carboxylic acid;2,3-dimethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(2-methyl-2-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;methyl 2,3-dimethyl-4-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate has a molecular weight of 2019.90 g/mol, XLogP of 24.93, 26 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-carboxy-2-methylbutanoyl)oxyadamantane-1-carboxylic acid;2,3-dimethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane;(2-methyl-2-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2-methylbutanoate;methyl 2,3-dimethyl-4-oxo-4-[[(1R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl) 2-methylbutanoate is sourced from PubChem (CID 162171091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).