2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate

C55H90O15 — CID 159864114

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate (PubChem CID 159864114) has the molecular formula C55H90O15 and a molecular weight of 991.31 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate
• PubChem CID: 159864114
• Molecular Formula: C55H90O15
• Molecular Weight: 991.31 g/mol
• Exact Mass: 990.63
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12
• InChI: InChI=1S/C19H32O2.C16H26O4.C14H20O7.C6H12O2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-5-6(2)11(15)18-9-7-8(17-12(9)16)10-13(19-7)21-14(3,4)20-10;1-4-6(2,3)5(7)8/h13-15H,6-12H2,1-5H3;11,18-19H,4-10H2,1-3H3;6-10,13H,5H2,1-4H3;4H2,1-3H3,(H,7,8)
• InChIKey: NRNCBNXVLAFPCV-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 210.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.31
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate (CID 159864114) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate?

The InChIKey is NRNCBNXVLAFPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C16H26O4.C14H20O7.C6H12O2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-5-6(2)11(15)18-9-7-8(17-12(9)16)10-13(19-7)21-14(3,4)20-10;1-4-6(2,3)5(7)8/h13-15H,6-12H2,1-5H3;11,18-19H,4-10H2,1-3H3;6-10,13H,5H2,1-4H3;4H2,1-3H3,(H,7,8).

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate has a molecular weight of 991.31 g/mol, XLogP of 9.38, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methylbutanoate is sourced from PubChem (CID 159864114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).