4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

C79H150O14S — CID 162254933

About 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate

4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 162254933) has the molecular formula C79H150O14S and a molecular weight of 1356.12 g/mol. Its IUPAC name is 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
• PubChem CID: 162254933
• Molecular Formula: C79H150O14S
• Molecular Weight: 1356.12 g/mol
• Exact Mass: 1355.07
• IUPAC Name: 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CSCCO1.CCC(C)c1ccc(O)cc1
• InChI: InChI=1S/C19H32O2.C16H26O4.C14H20O4.C10H18O3S.C10H14O.10CH4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;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(11)13-8-7-14-6-5-12-8;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;/h12-16H,6-11H2,1-5H3;11,18-19H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;8H,4-7H2,1-3H3;4-8,11H,3H2,1-2H3;10*1H4
• InChIKey: ZYLWFPCDGCPHCP-UHFFFAOYSA-N
• XLogP: 20.22
• TPSA: 201.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.12
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?

The IUPAC name of 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate (CID 162254933) is 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate.

What is the SMILES notation for 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?

The canonical SMILES for 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1CSCCO1.CCC(C)c1ccc(O)cc1.

What is the InChIKey of 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?

The InChIKey is ZYLWFPCDGCPHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C16H26O4.C14H20O4.C10H18O3S.C10H14O.10CH4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;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(11)13-8-7-14-6-5-12-8;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;;;/h12-16H,6-11H2,1-5H3;11,18-19H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;8H,4-7H2,1-3H3;4-8,11H,3H2,1-2H3;10*1H4.

What are the key properties of 4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate?

4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 1356.12 g/mol, XLogP of 20.22, 15 rotatable bonds, 3 hydrogen bond donors, and 15 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;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162254933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).