(4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

C70H105F7O16 — CID 160693563

IUPAC(4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C(C)C)C(C)C.C=C(C)C(=O)OC(C)C.C=C(C)C(=O)OC1CC2CCC1(C)C2(C)C.C=C(C)C(=O)OCC(CC)CCCC.C=C(C)C(=O)Oc1ccc(C(C)(C)C)cc1.C=C(F)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H22O2.C14H18O2.C12H22O2.C11H20O2.C8H5F7O4.C7H12O2.C4H6O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4;1-10(2)13(15)16-12-8-6-11(7-9-12)14(3,4)5;1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-7(2)10(8(3)4)13-11(12)9(5)6;1-3(9)5(17)18-2-4(16)19-6(7(10,11)12)8(13,14)15;1-5(2)7(8)9-6(3)4;1-3(2)4(5)6/h10-11H,1,6-8H2,2-5H3;6-9H,1H2,2-5H3;11H,3,5-9H2,1-2,4H3;7-8,10H,5H2,1-4,6H3;6H,1-2H2;6H,1H2,2-4H3;1H2,2H3,(H,5,6)
InChIKeyRPSJBNNVUVKGMF-UHFFFAOYSA-N
MW1335.58 g/mol
LogP17.10
Rot. Bonds22

About (4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

(4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (PubChem CID 160693563) has the molecular formula C70H105F7O16 and a molecular weight of 1335.58 g/mol. Its IUPAC name is (4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
PubChem CID160693563
Molecular FormulaC70H105F7O16
Molecular Weight1335.58 g/mol
Exact Mass1334.73
IUPAC Name(4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C(C)C)C(C)C.C=C(C)C(=O)OC(C)C.C=C(C)C(=O)OC1CC2CCC1(C)C2(C)C.C=C(C)C(=O)OCC(CC)CCCC.C=C(C)C(=O)Oc1ccc(C(C)(C)C)cc1.C=C(F)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H22O2.C14H18O2.C12H22O2.C11H20O2.C8H5F7O4.C7H12O2.C4H6O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4;1-10(2)13(15)16-12-8-6-11(7-9-12)14(3,4)5;1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-7(2)10(8(3)4)13-11(12)9(5)6;1-3(9)5(17)18-2-4(16)19-6(7(10,11)12)8(13,14)15;1-5(2)7(8)9-6(3)4;1-3(2)4(5)6/h10-11H,1,6-8H2,2-5H3;6-9H,1H2,2-5H3;11H,3,5-9H2,1-2,4H3;7-8,10H,5H2,1-4,6H3;6H,1-2H2;6H,1H2,2-4H3;1H2,2H3,(H,5,6)
InChIKeyRPSJBNNVUVKGMF-UHFFFAOYSA-N
XLogP17.10
TPSA221.40 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.58
LogP ≤ 517.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate with MolForge

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Related Compounds

2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
1-butan-2-yl-4-tert-butylbenzene;4-butan-2-ylphenol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;bis(cyclohexyl 2,2-dimethylbutanoate);tris(2-ethylhexyl 2,2-dimethylbutanoate);bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate)
CID 158878977
1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
CID 158047239
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
CID 159452852
oxolan-2-ylmethyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 90002166
2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate
CID 174900892
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 159816854
2-[(4-butan-2-ylphenyl)methyl]-3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid
CID 21339948
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
[1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 139671212
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The IUPAC name of (4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (CID 160693563) is (4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The canonical SMILES for (4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is C=C(C)C(=O)O.C=C(C)C(=O)OC(C(C)C)C(C)C.C=C(C)C(=O)OC(C)C.C=C(C)C(=O)OC1CC2CCC1(C)C2(C)C.C=C(C)C(=O)OCC(CC)CCCC.C=C(C)C(=O)Oc1ccc(C(C)(C)C)cc1.C=C(F)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The InChIKey is RPSJBNNVUVKGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C14H18O2.C12H22O2.C11H20O2.C8H5F7O4.C7H12O2.C4H6O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4;1-10(2)13(15)16-12-8-6-11(7-9-12)14(3,4)5;1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-7(2)10(8(3)4)13-11(12)9(5)6;1-3(9)5(17)18-2-4(16)19-6(7(10,11)12)8(13,14)15;1-5(2)7(8)9-6(3)4;1-3(2)4(5)6/h10-11H,1,6-8H2,2-5H3;6-9H,1H2,2-5H3;11H,3,5-9H2,1-2,4H3;7-8,10H,5H2,1-4,6H3;6H,1-2H2;6H,1H2,2-4H3;1H2,2H3,(H,5,6).
What are the key properties of (4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
(4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate has a molecular weight of 1335.58 g/mol, XLogP of 17.10, 22 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 2-methylprop-2-enoate;2,4-dimethylpentan-3-yl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-fluoroprop-2-enoate;2-methylprop-2-enoic acid;propan-2-yl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 160693563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).