(3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate

C21H26O3 — CID 66925147

IUPAC(3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate
SMILESCC(C)(C)c1ccc(OC(=O)O)c(-c2ccccc2)c1C(C)(C)C
InChIInChI=1S/C21H26O3/c1-20(2,3)15-12-13-16(24-19(22)23)17(18(15)21(4,5)6)14-10-8-7-9-11-14/h7-13H,1-6H3,(H,22,23)
InChIKeyDGXDBBNVNDDURE-UHFFFAOYSA-N
MW326.44 g/mol
LogP6.01
Rot. Bonds2

About (3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate

(3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate (PubChem CID 66925147) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate
PubChem CID66925147
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate
SMILESCC(C)(C)c1ccc(OC(=O)O)c(-c2ccccc2)c1C(C)(C)C
InChIInChI=1S/C21H26O3/c1-20(2,3)15-12-13-16(24-19(22)23)17(18(15)21(4,5)6)14-10-8-7-9-11-14/h7-13H,1-6H3,(H,22,23)
InChIKeyDGXDBBNVNDDURE-UHFFFAOYSA-N
XLogP6.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 56.01
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 (3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate?
The IUPAC name of (3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate (CID 66925147) is (3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate.
What is the SMILES notation for (3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate?
The canonical SMILES for (3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate is CC(C)(C)c1ccc(OC(=O)O)c(-c2ccccc2)c1C(C)(C)C.
What is the InChIKey of (3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate?
The InChIKey is DGXDBBNVNDDURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-20(2,3)15-12-13-16(24-19(22)23)17(18(15)21(4,5)6)14-10-8-7-9-11-14/h7-13H,1-6H3,(H,22,23).
What are the key properties of (3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate?
(3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate has a molecular weight of 326.44 g/mol, XLogP of 6.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-ditert-butyl-2-phenylphenyl) hydrogen carbonate is sourced from PubChem (CID 66925147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).