(4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

C97H162F3NO18 — CID 165071862

IUPAC(4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)Oc1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC
InChIInChI=1S/C16H26O4.C16H24O2.C15H19NO4.C15H28O2.C14H28O2.C12H22O2.C9H15F3O2/c1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h11,18-19H,4-10H2,1-3H3;8-11H,7H2,1-6H3;8-11H,4-6H2,1-3H3;12H,6-11H2,1-5H3;12H,6-11H2,1-5H3;10H,4-9H2,1-3H3;6H,5H2,1-4H3
InChIKeySXAJODGNZYIDMC-UHFFFAOYSA-N
MW1687.35 g/mol
LogP23.02
Rot. Bonds27

About (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

(4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 165071862) has the molecular formula C97H162F3NO18 and a molecular weight of 1687.35 g/mol. Its IUPAC name is (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
PubChem CID165071862
Molecular FormulaC97H162F3NO18
Molecular Weight1687.35 g/mol
Exact Mass1686.17
IUPAC Name(4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)Oc1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC
InChIInChI=1S/C16H26O4.C16H24O2.C15H19NO4.C15H28O2.C14H28O2.C12H22O2.C9H15F3O2/c1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h11,18-19H,4-10H2,1-3H3;8-11H,7H2,1-6H3;8-11H,4-6H2,1-3H3;12H,6-11H2,1-5H3;12H,6-11H2,1-5H3;10H,4-9H2,1-3H3;6H,5H2,1-4H3
InChIKeySXAJODGNZYIDMC-UHFFFAOYSA-N
XLogP23.02
TPSA274.65 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001687.35
LogP ≤ 523.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (CID 165071862) is (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)Oc1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC.
What is the InChIKey of (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The InChIKey is SXAJODGNZYIDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4.C16H24O2.C15H19NO4.C15H28O2.C14H28O2.C12H22O2.C9H15F3O2/c1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-4-14(2,3)12(17)19-10-8-5-9-11(10)20-13(18)15(9,6-8)7-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-5-8(3,4)7(13)14-6(2)9(10,11)12/h11,18-19H,4-10H2,1-3H3;8-11H,7H2,1-6H3;8-11H,4-6H2,1-3H3;12H,6-11H2,1-5H3;12H,6-11H2,1-5H3;10H,4-9H2,1-3H3;6H,5H2,1-4H3.
What are the key properties of (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
(4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 1687.35 g/mol, XLogP of 23.02, 27 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 2,2-dimethylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;cyclohexyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 165071862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).