(2-tert-butyl-4-ethenylphenyl) hydrogen carbonate

C13H16O3 — CID 66588423

IUPAC(2-tert-butyl-4-ethenylphenyl) hydrogen carbonate
SMILESC=Cc1ccc(OC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C13H16O3/c1-5-9-6-7-11(16-12(14)15)10(8-9)13(2,3)4/h5-8H,1H2,2-4H3,(H,14,15)
InChIKeyPUDCRNWNYZEDPE-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.68
Rot. Bonds2

About (2-tert-butyl-4-ethenylphenyl) hydrogen carbonate

(2-tert-butyl-4-ethenylphenyl) hydrogen carbonate (PubChem CID 66588423) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2-tert-butyl-4-ethenylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-tert-butyl-4-ethenylphenyl) hydrogen carbonate
PubChem CID66588423
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(2-tert-butyl-4-ethenylphenyl) hydrogen carbonate
SMILESC=Cc1ccc(OC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C13H16O3/c1-5-9-6-7-11(16-12(14)15)10(8-9)13(2,3)4/h5-8H,1H2,2-4H3,(H,14,15)
InChIKeyPUDCRNWNYZEDPE-UHFFFAOYSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-ethenylphenyl) hydrogen carbonate?
The IUPAC name of (2-tert-butyl-4-ethenylphenyl) hydrogen carbonate (CID 66588423) is (2-tert-butyl-4-ethenylphenyl) hydrogen carbonate.
What is the SMILES notation for (2-tert-butyl-4-ethenylphenyl) hydrogen carbonate?
The canonical SMILES for (2-tert-butyl-4-ethenylphenyl) hydrogen carbonate is C=Cc1ccc(OC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of (2-tert-butyl-4-ethenylphenyl) hydrogen carbonate?
The InChIKey is PUDCRNWNYZEDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-5-9-6-7-11(16-12(14)15)10(8-9)13(2,3)4/h5-8H,1H2,2-4H3,(H,14,15).
What are the key properties of (2-tert-butyl-4-ethenylphenyl) hydrogen carbonate?
(2-tert-butyl-4-ethenylphenyl) hydrogen carbonate has a molecular weight of 220.27 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-ethenylphenyl) hydrogen carbonate is sourced from PubChem (CID 66588423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).