4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

C66H124O13 — CID 164991481

About 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 164991481) has the molecular formula C66H124O13 and a molecular weight of 1125.70 g/mol. Its IUPAC name is 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
• PubChem CID: 164991481
• Molecular Formula: C66H124O13
• Molecular Weight: 1125.70 g/mol
• Exact Mass: 1124.90
• IUPAC Name: 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)c1ccc(O)cc1
• InChI: InChI=1S/C18H26O6.C16H26O4.C14H26O2.C10H14O.8CH4/c1-4-18(2,3)17(21)22-9-14(19)24-15-11-5-10-6-12(8-11)16(20)23-13(15)7-10;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h10-13,15H,4-9H2,1-3H3;11,18-19H,4-10H2,1-3H3;11H,6-10H2,1-5H3;4-8,11H,3H2,1-2H3;8*1H4
• InChIKey: GXOCEGVYGYNWRK-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 192.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.70
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	3
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 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The IUPAC name of 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (CID 164991481) is 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.

What is the SMILES notation for 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The canonical SMILES for 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.CCC(C)c1ccc(O)cc1.

What is the InChIKey of 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The InChIKey is GXOCEGVYGYNWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6.C16H26O4.C14H26O2.C10H14O.8CH4/c1-4-18(2,3)17(21)22-9-14(19)24-15-11-5-10-6-12(8-11)16(20)23-13(15)7-10;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h10-13,15H,4-9H2,1-3H3;11,18-19H,4-10H2,1-3H3;11H,6-10H2,1-5H3;4-8,11H,3H2,1-2H3;8*1H4.

What are the key properties of 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 1125.70 g/mol, XLogP of 16.33, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 164991481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).