(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-hydroxybutyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;hydroxymethyl 2,2-dimethylbutanoate;hydroxymethyl 2-methylbutanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2-methylbutanoate;bis(2-methylbutanoic acid);oxiran-2-ylmethyl 2,2-dimethylbutanoate;3-sulfanylpropyl 2,2-dimethylbutanoate

C136H250O42S — CID 160844376

About (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-hydroxybutyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;hydroxymethyl 2,2-dimethylbutanoate;hydroxymethyl 2-methylbutanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2-methylbutanoate;bis(2-methylbutanoic acid);oxiran-2-ylmethyl 2,2-dimethylbutanoate;3-sulfanylpropyl 2,2-dimethylbutanoate

(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-hydroxybutyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;hydroxymethyl 2,2-dimethylbutanoate;hydroxymethyl 2-methylbutanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2-methylbutanoate;bis(2-methylbutanoic acid);oxiran-2-ylmethyl 2,2-dimethylbutanoate;3-sulfanylpropyl 2,2-dimethylbutanoate (PubChem CID 160844376) has the molecular formula C136H250O42S and a molecular weight of 2589.52 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-hydroxybutyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;hydroxymethyl 2,2-dimethylbutanoate;hydroxymethyl 2-methylbutanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2-methylbutanoate;bis(2-methylbutanoic acid);oxiran-2-ylmethyl 2,2-dimethylbutanoate;3-sulfanylpropyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-hydroxybutyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;hydroxymethyl 2,2-dimethylbutanoate;hydroxymethyl 2-methylbutanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2-methylbutanoate;bis(2-methylbutanoic acid);oxiran-2-ylmethyl 2,2-dimethylbutanoate;3-sulfanylpropyl 2,2-dimethylbutanoate
• PubChem CID: 160844376
• Molecular Formula: C136H250O42S
• Molecular Weight: 2589.52 g/mol
• Exact Mass: 2587.71
• IUPAC Name: (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-hydroxybutyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;hydroxymethyl 2,2-dimethylbutanoate;hydroxymethyl 2-methylbutanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2-methylbutanoate;bis(2-methylbutanoic acid);oxiran-2-ylmethyl 2,2-dimethylbutanoate;3-sulfanylpropyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(C)(C)O.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCCO.CCC(C)(C)C(=O)OCCCS.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCO.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OCCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCO.CCC(O)COC(=O)C(C)(C)CC
• InChI: InChI=1S/C16H26O3.C15H24O3.C12H16O3.2C10H20O3.C9H16O3.C9H18O3.C9H18O2S.2C8H16O3.2C7H14O3.C6H12O3.2C5H10O2/c1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-6-9(2,3)8(11)13-7-10(4,5)12;1-5-8(11)7-13-9(12)10(3,4)6-2;1-4-9(2,3)8(10)12-6-7-5-11-7;1-4-9(2,3)8(11)12-7-5-6-10;1-4-9(2,3)8(10)11-6-5-7-12;1-4-8(2,3)7(10)11-6-5-9;1-3-7(2)8(10)11-6-4-5-9;1-4-7(2,3)6(9)10-5-8;1-3-6(2)7(9)10-5-4-8;1-3-5(2)6(8)9-4-7;2*1-3-4(2)5(6)7/h11-12,18H,4-10H2,1-3H3;10-12,17H,3-9H2,1-2H3;5-8,13H,4H2,1-3H3;12H,6-7H2,1-5H3;8,11H,5-7H2,1-4H3;7H,4-6H2,1-3H3;10H,4-7H2,1-3H3;12H,4-7H2,1-3H3;9H,4-6H2,1-3H3;7,9H,3-6H2,1-2H3;8H,4-5H2,1-3H3;6,8H,3-5H2,1-2H3;5,7H,3-4H2,1-2H3;2*4H,3H2,1-2H3,(H,6,7)
• InChIKey: SILIMKUKIJRDKO-UHFFFAOYSA-N
• XLogP: 23.07
• TPSA: 651.56 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 41
• Rotatable Bonds: 55
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2589.52
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-hydroxybutyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;hydroxymethyl 2,2-dimethylbutanoate;hydroxymethyl 2-methylbutanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2-methylbutanoate;bis(2-methylbutanoic acid);oxiran-2-ylmethyl 2,2-dimethylbutanoate;3-sulfanylpropyl 2,2-dimethylbutanoate?

The IUPAC name of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-hydroxybutyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;hydroxymethyl 2,2-dimethylbutanoate;hydroxymethyl 2-methylbutanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2-methylbutanoate;bis(2-methylbutanoic acid);oxiran-2-ylmethyl 2,2-dimethylbutanoate;3-sulfanylpropyl 2,2-dimethylbutanoate (CID 160844376) is (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-hydroxybutyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;hydroxymethyl 2,2-dimethylbutanoate;hydroxymethyl 2-methylbutanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2-methylbutanoate;bis(2-methylbutanoic acid);oxiran-2-ylmethyl 2,2-dimethylbutanoate;3-sulfanylpropyl 2,2-dimethylbutanoate.

What is the SMILES notation for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-hydroxybutyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;hydroxymethyl 2,2-dimethylbutanoate;hydroxymethyl 2-methylbutanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2-methylbutanoate;bis(2-methylbutanoic acid);oxiran-2-ylmethyl 2,2-dimethylbutanoate;3-sulfanylpropyl 2,2-dimethylbutanoate?

The canonical SMILES for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-hydroxybutyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;hydroxymethyl 2,2-dimethylbutanoate;hydroxymethyl 2-methylbutanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2-methylbutanoate;bis(2-methylbutanoic acid);oxiran-2-ylmethyl 2,2-dimethylbutanoate;3-sulfanylpropyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(C)(C)O.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCCO.CCC(C)(C)C(=O)OCCCS.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCO.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OCCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCO.CCC(O)COC(=O)C(C)(C)CC.

What is the InChIKey of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-hydroxybutyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;hydroxymethyl 2,2-dimethylbutanoate;hydroxymethyl 2-methylbutanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2-methylbutanoate;bis(2-methylbutanoic acid);oxiran-2-ylmethyl 2,2-dimethylbutanoate;3-sulfanylpropyl 2,2-dimethylbutanoate?

The InChIKey is SILIMKUKIJRDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3.C15H24O3.C12H16O3.2C10H20O3.C9H16O3.C9H18O3.C9H18O2S.2C8H16O3.2C7H14O3.C6H12O3.2C5H10O2/c1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-6-9(2,3)8(11)13-7-10(4,5)12;1-5-8(11)7-13-9(12)10(3,4)6-2;1-4-9(2,3)8(10)12-6-7-5-11-7;1-4-9(2,3)8(11)12-7-5-6-10;1-4-9(2,3)8(10)11-6-5-7-12;1-4-8(2,3)7(10)11-6-5-9;1-3-7(2)8(10)11-6-4-5-9;1-4-7(2,3)6(9)10-5-8;1-3-6(2)7(9)10-5-4-8;1-3-5(2)6(8)9-4-7;2*1-3-4(2)5(6)7/h11-12,18H,4-10H2,1-3H3;10-12,17H,3-9H2,1-2H3;5-8,13H,4H2,1-3H3;12H,6-7H2,1-5H3;8,11H,5-7H2,1-4H3;7H,4-6H2,1-3H3;10H,4-7H2,1-3H3;12H,4-7H2,1-3H3;9H,4-6H2,1-3H3;7,9H,3-6H2,1-2H3;8H,4-5H2,1-3H3;6,8H,3-5H2,1-2H3;5,7H,3-4H2,1-2H3;2*4H,3H2,1-2H3,(H,6,7).

What are the key properties of (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-hydroxybutyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;hydroxymethyl 2,2-dimethylbutanoate;hydroxymethyl 2-methylbutanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2-methylbutanoate;bis(2-methylbutanoic acid);oxiran-2-ylmethyl 2,2-dimethylbutanoate;3-sulfanylpropyl 2,2-dimethylbutanoate?

(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-hydroxybutyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;hydroxymethyl 2,2-dimethylbutanoate;hydroxymethyl 2-methylbutanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2-methylbutanoate;bis(2-methylbutanoic acid);oxiran-2-ylmethyl 2,2-dimethylbutanoate;3-sulfanylpropyl 2,2-dimethylbutanoate has a molecular weight of 2589.52 g/mol, XLogP of 23.07, 55 rotatable bonds, 14 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;2-hydroxybutyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;hydroxymethyl 2,2-dimethylbutanoate;hydroxymethyl 2-methylbutanoate;(2-hydroxy-2-methylpropyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2-methylbutanoate;bis(2-methylbutanoic acid);oxiran-2-ylmethyl 2,2-dimethylbutanoate;3-sulfanylpropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 160844376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).