tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate

C57H76O11 — CID 158984198

IUPACtert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(OC(=O)OC(C)(C)C)(C3)C1)C2.C=Cc1ccc(C(=O)OC(C)(C)C)cc1.C=Cc1ccc(OC(=O)OC(C)(C)C)cc1.C=Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C19H28O5.C13H16O3.C13H16O2.C12H16O/c1-12(2)15(20)22-18-7-13-6-14(8-18)10-19(9-13,11-18)24-16(21)23-17(3,4)5;1-5-10-6-8-11(9-7-10)15-12(14)16-13(2,3)4;1-5-10-6-8-11(9-7-10)12(14)15-13(2,3)4;1-5-10-6-8-11(9-7-10)13-12(2,3)4/h13-14H,1,6-11H2,2-5H3;5-9H,1H2,2-4H3;5-9H,1H2,2-4H3;5-9H,1H2,2-4H3
InChIKeyJPJFQPANCLZCBA-UHFFFAOYSA-N
MW937.22 g/mol
LogP14.58
Rot. Bonds9

About tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate

tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 158984198) has the molecular formula C57H76O11 and a molecular weight of 937.22 g/mol. Its IUPAC name is tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate
PubChem CID158984198
Molecular FormulaC57H76O11
Molecular Weight937.22 g/mol
Exact Mass936.54
IUPAC Nametert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(CC(OC(=O)OC(C)(C)C)(C3)C1)C2.C=Cc1ccc(C(=O)OC(C)(C)C)cc1.C=Cc1ccc(OC(=O)OC(C)(C)C)cc1.C=Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C19H28O5.C13H16O3.C13H16O2.C12H16O/c1-12(2)15(20)22-18-7-13-6-14(8-18)10-19(9-13,11-18)24-16(21)23-17(3,4)5;1-5-10-6-8-11(9-7-10)15-12(14)16-13(2,3)4;1-5-10-6-8-11(9-7-10)12(14)15-13(2,3)4;1-5-10-6-8-11(9-7-10)13-12(2,3)4/h13-14H,1,6-11H2,2-5H3;5-9H,1H2,2-4H3;5-9H,1H2,2-4H3;5-9H,1H2,2-4H3
InChIKeyJPJFQPANCLZCBA-UHFFFAOYSA-N
XLogP14.58
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.22
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3-[2-(4-hydroxyphenyl)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate;[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 158198671
tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate
CID 67421785
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate
CID 159532347
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate
CID 87583303
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-ethoxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tri(propan-2-yl)benzoyl]oxypropane-1-sulfonate
CID 159683414
1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 577531
1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 158836973
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 58491431

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate (CID 158984198) is tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(CC(OC(=O)OC(C)(C)C)(C3)C1)C2.C=Cc1ccc(C(=O)OC(C)(C)C)cc1.C=Cc1ccc(OC(=O)OC(C)(C)C)cc1.C=Cc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is JPJFQPANCLZCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5.C13H16O3.C13H16O2.C12H16O/c1-12(2)15(20)22-18-7-13-6-14(8-18)10-19(9-13,11-18)24-16(21)23-17(3,4)5;1-5-10-6-8-11(9-7-10)15-12(14)16-13(2,3)4;1-5-10-6-8-11(9-7-10)12(14)15-13(2,3)4;1-5-10-6-8-11(9-7-10)13-12(2,3)4/h13-14H,1,6-11H2,2-5H3;5-9H,1H2,2-4H3;5-9H,1H2,2-4H3;5-9H,1H2,2-4H3.
What are the key properties of tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate?
tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 937.22 g/mol, XLogP of 14.58, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethenylbenzoate;tert-butyl (4-ethenylphenyl) carbonate;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 158984198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).