(3,5-ditert-butylphenyl)methyl phenyl carbonate

C22H28O3 — CID 13267560

IUPAC(3,5-ditert-butylphenyl)methyl phenyl carbonate
SMILESCC(C)(C)c1cc(COC(=O)Oc2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H28O3/c1-21(2,3)17-12-16(13-18(14-17)22(4,5)6)15-24-20(23)25-19-10-8-7-9-11-19/h7-14H,15H2,1-6H3
InChIKeyDLAYJGVDHIRZOF-UHFFFAOYSA-N
MW340.46 g/mol
LogP6.00
Rot. Bonds3

About (3,5-ditert-butylphenyl)methyl phenyl carbonate

(3,5-ditert-butylphenyl)methyl phenyl carbonate (PubChem CID 13267560) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl)methyl phenyl carbonate.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl)methyl phenyl carbonate
PubChem CID13267560
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(3,5-ditert-butylphenyl)methyl phenyl carbonate
SMILESCC(C)(C)c1cc(COC(=O)Oc2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H28O3/c1-21(2,3)17-12-16(13-18(14-17)22(4,5)6)15-24-20(23)25-19-10-8-7-9-11-19/h7-14H,15H2,1-6H3
InChIKeyDLAYJGVDHIRZOF-UHFFFAOYSA-N
XLogP6.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butylphenyl)methyl hydrogen carbonate
CID 67161343
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
benzyl (4-methylphenyl) carbonate
CID 118690287
(4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane
CID 91381776
(2-methyl-1-phenylpropan-2-yl) phenyl carbonate
CID 71329533
(3,5-ditert-butylphenyl)methyl 2-sulfanylacetate
CID 150332796
[6-(phenoxycarbonyloxymethyl)-2-pyridinyl]methyl phenyl carbonate
CID 165352260
2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate
CID 159920940
benzyl (4-formylphenyl) carbonate
CID 11334337
(dimethylamino)methyl phenyl carbonate
CID 59882405
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
(3,5-ditert-butylphenyl) 2-methylpropyl carbonate
CID 67162029

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl)methyl phenyl carbonate?
The IUPAC name of (3,5-ditert-butylphenyl)methyl phenyl carbonate (CID 13267560) is (3,5-ditert-butylphenyl)methyl phenyl carbonate.
What is the SMILES notation for (3,5-ditert-butylphenyl)methyl phenyl carbonate?
The canonical SMILES for (3,5-ditert-butylphenyl)methyl phenyl carbonate is CC(C)(C)c1cc(COC(=O)Oc2ccccc2)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl)methyl phenyl carbonate?
The InChIKey is DLAYJGVDHIRZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-21(2,3)17-12-16(13-18(14-17)22(4,5)6)15-24-20(23)25-19-10-8-7-9-11-19/h7-14H,15H2,1-6H3.
What are the key properties of (3,5-ditert-butylphenyl)methyl phenyl carbonate?
(3,5-ditert-butylphenyl)methyl phenyl carbonate has a molecular weight of 340.46 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl)methyl phenyl carbonate is sourced from PubChem (CID 13267560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).