(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate

C50H96O9 — CID 160883589

About (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate

(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate (PubChem CID 160883589) has the molecular formula C50H96O9 and a molecular weight of 841.31 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate
• PubChem CID: 160883589
• Molecular Formula: C50H96O9
• Molecular Weight: 841.31 g/mol
• Exact Mass: 840.71
• IUPAC Name: (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC1CCC(=O)O1
• InChI: InChI=1S/C17H28O2.C16H26O3.C11H18O4.6CH4/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-11(2,3)10(13)14-7-8-5-6-9(12)15-8;;;;;;/h11-14H,5-10H2,1-4H3;11-12,18H,4-10H2,1-3H3;8H,4-7H2,1-3H3;6*1H4
• InChIKey: SNIOQMRKVIEOFI-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.31
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate?

The IUPAC name of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate (CID 160883589) is (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate.

What is the SMILES notation for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate?

The canonical SMILES for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate is C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC1CCC(=O)O1.

What is the InChIKey of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate?

The InChIKey is SNIOQMRKVIEOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2.C16H26O3.C11H18O4.6CH4/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-11(2,3)10(13)14-7-8-5-6-9(12)15-8;;;;;;/h11-14H,5-10H2,1-4H3;11-12,18H,4-10H2,1-3H3;8H,4-7H2,1-3H3;6*1H4.

What are the key properties of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate?

(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 841.31 g/mol, XLogP of 12.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxooxolan-2-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 160883589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).