4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate

C138H176N6O15 — CID 159348365

IUPAC4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate
SMILESCC(C)(C)c1ccc(CC(=O)CCCc2ccncc2)cc1.CC(C)(C)c1ccc(CC(=O)OCC2CCNCC2)cc1.CC(C)(C)c1ccc(CC(=O)OCCc2ccncc2)cc1.CC(C)(C)c1ccc(CC(=O)OCc2ccccn2)cc1.CC(C)(C)c1ccc(CC(=O)OCc2cccnc2)cc1.CC(C)(C)c1ccc(CC(=O)OCc2ccncc2)cc1.CC(C)(C)c1ccc(CCC(=O)O)cc1.CC(C)(C)c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C20H25NO.C19H23NO2.C18H27NO2.3C18H21NO2.C14H20O2.C13H18O2/c1-20(2,3)18-9-7-17(8-10-18)15-19(22)6-4-5-16-11-13-21-14-12-16;1-19(2,3)17-6-4-16(5-7-17)14-18(21)22-13-10-15-8-11-20-12-9-15;2*1-18(2,3)16-6-4-14(5-7-16)12-17(20)21-13-15-8-10-19-11-9-15;1-18(2,3)16-8-6-14(7-9-16)11-17(20)21-13-15-5-4-10-19-12-15;1-18(2,3)15-9-7-14(8-10-15)12-17(20)21-13-16-6-4-5-11-19-16;1-14(2,3)12-9-7-11(8-10-12)5-4-6-13(15)16;1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h7-14H,4-6,15H2,1-3H3;4-9,11-12H,10,13-14H2,1-3H3;4-7,15,19H,8-13H2,1-3H3;4-11H,12-13H2,1-3H3;4-10,12H,11,13H2,1-3H3;4-11H,12-13H2,1-3H3;7-10H,4-6H2,1-3H3,(H,15,16);4-5,7-8H,6,9H2,1-3H3,(H,14,15)
InChIKeyLHAADEJABBOFFS-UHFFFAOYSA-N
MW2158.95 g/mol
LogP28.68
Rot. Bonds34

About 4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate

4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate (PubChem CID 159348365) has the molecular formula C138H176N6O15 and a molecular weight of 2158.95 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate
PubChem CID159348365
Molecular FormulaC138H176N6O15
Molecular Weight2158.95 g/mol
Exact Mass2157.32
IUPAC Name4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate
SMILESCC(C)(C)c1ccc(CC(=O)CCCc2ccncc2)cc1.CC(C)(C)c1ccc(CC(=O)OCC2CCNCC2)cc1.CC(C)(C)c1ccc(CC(=O)OCCc2ccncc2)cc1.CC(C)(C)c1ccc(CC(=O)OCc2ccccn2)cc1.CC(C)(C)c1ccc(CC(=O)OCc2cccnc2)cc1.CC(C)(C)c1ccc(CC(=O)OCc2ccncc2)cc1.CC(C)(C)c1ccc(CCC(=O)O)cc1.CC(C)(C)c1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C20H25NO.C19H23NO2.C18H27NO2.3C18H21NO2.C14H20O2.C13H18O2/c1-20(2,3)18-9-7-17(8-10-18)15-19(22)6-4-5-16-11-13-21-14-12-16;1-19(2,3)17-6-4-16(5-7-17)14-18(21)22-13-10-15-8-11-20-12-9-15;2*1-18(2,3)16-6-4-14(5-7-16)12-17(20)21-13-15-8-10-19-11-9-15;1-18(2,3)16-8-6-14(7-9-16)11-17(20)21-13-15-5-4-10-19-12-15;1-18(2,3)15-9-7-14(8-10-15)12-17(20)21-13-16-6-4-5-11-19-16;1-14(2,3)12-9-7-11(8-10-12)5-4-6-13(15)16;1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h7-14H,4-6,15H2,1-3H3;4-9,11-12H,10,13-14H2,1-3H3;4-7,15,19H,8-13H2,1-3H3;4-11H,12-13H2,1-3H3;4-10,12H,11,13H2,1-3H3;4-11H,12-13H2,1-3H3;7-10H,4-6H2,1-3H3,(H,15,16);4-5,7-8H,6,9H2,1-3H3,(H,14,15)
InChIKeyLHAADEJABBOFFS-UHFFFAOYSA-N
XLogP28.68
TPSA299.65 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002158.95
LogP ≤ 528.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate?
The IUPAC name of 4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate (CID 159348365) is 4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate.
What is the SMILES notation for 4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate?
The canonical SMILES for 4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate is CC(C)(C)c1ccc(CC(=O)CCCc2ccncc2)cc1.CC(C)(C)c1ccc(CC(=O)OCC2CCNCC2)cc1.CC(C)(C)c1ccc(CC(=O)OCCc2ccncc2)cc1.CC(C)(C)c1ccc(CC(=O)OCc2ccccn2)cc1.CC(C)(C)c1ccc(CC(=O)OCc2cccnc2)cc1.CC(C)(C)c1ccc(CC(=O)OCc2ccncc2)cc1.CC(C)(C)c1ccc(CCC(=O)O)cc1.CC(C)(C)c1ccc(CCCC(=O)O)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate?
The InChIKey is LHAADEJABBOFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO.C19H23NO2.C18H27NO2.3C18H21NO2.C14H20O2.C13H18O2/c1-20(2,3)18-9-7-17(8-10-18)15-19(22)6-4-5-16-11-13-21-14-12-16;1-19(2,3)17-6-4-16(5-7-17)14-18(21)22-13-10-15-8-11-20-12-9-15;2*1-18(2,3)16-6-4-14(5-7-16)12-17(20)21-13-15-8-10-19-11-9-15;1-18(2,3)16-8-6-14(7-9-16)11-17(20)21-13-15-5-4-10-19-12-15;1-18(2,3)15-9-7-14(8-10-15)12-17(20)21-13-16-6-4-5-11-19-16;1-14(2,3)12-9-7-11(8-10-12)5-4-6-13(15)16;1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h7-14H,4-6,15H2,1-3H3;4-9,11-12H,10,13-14H2,1-3H3;4-7,15,19H,8-13H2,1-3H3;4-11H,12-13H2,1-3H3;4-10,12H,11,13H2,1-3H3;4-11H,12-13H2,1-3H3;7-10H,4-6H2,1-3H3,(H,15,16);4-5,7-8H,6,9H2,1-3H3,(H,14,15).
What are the key properties of 4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate?
4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate has a molecular weight of 2158.95 g/mol, XLogP of 28.68, 34 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)butanoic acid;3-(4-tert-butylphenyl)propanoic acid;1-(4-tert-butylphenyl)-5-pyridin-4-ylpentan-2-one;piperidin-4-ylmethyl 2-(4-tert-butylphenyl)acetate;2-pyridin-4-ylethyl 2-(4-tert-butylphenyl)acetate;pyridin-2-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-3-ylmethyl 2-(4-tert-butylphenyl)acetate;pyridin-4-ylmethyl 2-(4-tert-butylphenyl)acetate is sourced from PubChem (CID 159348365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).