(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C55H90O13 — CID 90747354

About (3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 90747354) has the molecular formula C55H90O13 and a molecular weight of 959.31 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 90747354
• Molecular Formula: C55H90O13
• Molecular Weight: 959.31 g/mol
• Exact Mass: 958.64
• IUPAC Name: (3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
• InChI: InChI=1S/C16H30O2.C15H24O3.C14H20O4.C10H16O4/c1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h12-13H,7-11H2,1-6H3;10-12,17H,3-9H2,1-2H3;7-11H,4-6H2,1-3H3;7H,4-6H2,1-3H3
• InChIKey: VLHMUDQXACPAMU-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 178.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.31
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of (3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 90747354) is (3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for (3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for (3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C1CCC(C)CC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.

What is the InChIKey of (3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is VLHMUDQXACPAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C15H24O3.C14H20O4.C10H16O4/c1-7-15(3,4)14(17)18-16(5,6)13-10-8-12(2)9-11-13;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h12-13H,7-11H2,1-6H3;10-12,17H,3-9H2,1-2H3;7-11H,4-6H2,1-3H3;7H,4-6H2,1-3H3.

What are the key properties of (3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 959.31 g/mol, XLogP of 10.43, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-1-adamantyl) 2-methylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 90747354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).