tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate

C26H32O6 — CID 67421785

IUPACtert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=Cc1ccc(O)cc1.C=Cc1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H16O3.C8H8O.C5H8O2/c1-5-10-6-8-11(9-7-10)15-12(14)16-13(2,3)4;1-2-7-3-5-8(9)6-4-7;1-4(2)5(6)7-3/h5-9H,1H2,2-4H3;2-6,9H,1H2;1H2,2-3H3
InChIKeyATVRLOKBEPOJJI-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.41
Rot. Bonds4

About tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate

tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate (PubChem CID 67421785) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate
PubChem CID67421785
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Nametert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=Cc1ccc(O)cc1.C=Cc1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H16O3.C8H8O.C5H8O2/c1-5-10-6-8-11(9-7-10)15-12(14)16-13(2,3)4;1-2-7-3-5-8(9)6-4-7;1-4(2)5(6)7-3/h5-9H,1H2,2-4H3;2-6,9H,1H2;1H2,2-3H3
InChIKeyATVRLOKBEPOJJI-UHFFFAOYSA-N
XLogP6.41
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenyl] carbonate;tert-butyl 2-methylprop-2-enoate
CID 87583303
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;2-(2-ethoxyethoxy)ethenylbenzene
CID 158185481
[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392
dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate
CID 73054651
ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 144902381
benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 159846921
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
[4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate
CID 101465913
tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol
CID 87493330
(4-ethenylphenyl) 2-oxopropanoate
CID 67863949
tert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate
CID 87584168

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate?
The IUPAC name of tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate (CID 67421785) is tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate.
What is the SMILES notation for tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate?
The canonical SMILES for tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=Cc1ccc(O)cc1.C=Cc1ccc(OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate?
The InChIKey is ATVRLOKBEPOJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3.C8H8O.C5H8O2/c1-5-10-6-8-11(9-7-10)15-12(14)16-13(2,3)4;1-2-7-3-5-8(9)6-4-7;1-4(2)5(6)7-3/h5-9H,1H2,2-4H3;2-6,9H,1H2;1H2,2-3H3.
What are the key properties of tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate?
tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate has a molecular weight of 440.54 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 67421785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).