tert-butyl (3-ethenyl-5-iodophenyl) carbonate

C13H15IO3 — CID 118268809

IUPACtert-butyl (3-ethenyl-5-iodophenyl) carbonate
SMILESC=Cc1cc(I)cc(OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H15IO3/c1-5-9-6-10(14)8-11(7-9)16-12(15)17-13(2,3)4/h5-8H,1H2,2-4H3
InChIKeyOKYXGVYOGYIDQR-UHFFFAOYSA-N
MW346.16 g/mol
LogP4.25
Rot. Bonds2

About tert-butyl (3-ethenyl-5-iodophenyl) carbonate

tert-butyl (3-ethenyl-5-iodophenyl) carbonate (PubChem CID 118268809) has the molecular formula C13H15IO3 and a molecular weight of 346.16 g/mol. Its IUPAC name is tert-butyl (3-ethenyl-5-iodophenyl) carbonate.

Molecular Properties

Compound Nametert-butyl (3-ethenyl-5-iodophenyl) carbonate
PubChem CID118268809
Molecular FormulaC13H15IO3
Molecular Weight346.16 g/mol
Exact Mass346.01
IUPAC Nametert-butyl (3-ethenyl-5-iodophenyl) carbonate
SMILESC=Cc1cc(I)cc(OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H15IO3/c1-5-9-6-10(14)8-11(7-9)16-12(15)17-13(2,3)4/h5-8H,1H2,2-4H3
InChIKeyOKYXGVYOGYIDQR-UHFFFAOYSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl [2-ethenyl-6-iodo-3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] carbonate
CID 163558307
tert-butyl (2,6-diiodo-4-methylphenyl) carbonate
CID 171737175
tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate
CID 67421785
(3-ethenyl-5-propanoyloxyphenyl) propanoate
CID 21433030
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl [6-(2-trimethylsilylethenyl)naphthalen-2-yl] carbonate
CID 68894803
tert-butyl [2-methyl-6-(trichloromethyl)-4-pyridinyl] carbonate
CID 138976927
[3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate
CID 101082336
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
(4-ethenylphenyl) [1-[4-(2-hydroxyethenyl)phenyl]-2-methylpropan-2-yl] carbonate
CID 67428823

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3-ethenyl-5-iodophenyl) carbonate?
The IUPAC name of tert-butyl (3-ethenyl-5-iodophenyl) carbonate (CID 118268809) is tert-butyl (3-ethenyl-5-iodophenyl) carbonate.
What is the SMILES notation for tert-butyl (3-ethenyl-5-iodophenyl) carbonate?
The canonical SMILES for tert-butyl (3-ethenyl-5-iodophenyl) carbonate is C=Cc1cc(I)cc(OC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (3-ethenyl-5-iodophenyl) carbonate?
The InChIKey is OKYXGVYOGYIDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO3/c1-5-9-6-10(14)8-11(7-9)16-12(15)17-13(2,3)4/h5-8H,1H2,2-4H3.
What are the key properties of tert-butyl (3-ethenyl-5-iodophenyl) carbonate?
tert-butyl (3-ethenyl-5-iodophenyl) carbonate has a molecular weight of 346.16 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3-ethenyl-5-iodophenyl) carbonate is sourced from PubChem (CID 118268809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).