[4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate

C16H21NO3 — CID 59544146

IUPAC[4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C#N
InChIInChI=1S/C16H21NO3/c1-15(2,3)11-7-8-13(20-14(18)19-6)12(9-11)16(4,5)10-17/h7-9H,1-6H3
InChIKeyRRAKPSYPUXWVED-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.93
Rot. Bonds2

About [4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate

[4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate (PubChem CID 59544146) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate.

Molecular Properties

Compound Name[4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate
PubChem CID59544146
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C#N
InChIInChI=1S/C16H21NO3/c1-15(2,3)11-7-8-13(20-14(18)19-6)12(9-11)16(4,5)10-17/h7-9H,1-6H3
InChIKeyRRAKPSYPUXWVED-UHFFFAOYSA-N
XLogP3.93
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate
CID 59544142
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
N-(5-tert-butyl-2-methoxyphenyl)-1-cyanoformamide
CID 115171825
2-(5-tert-butyl-2-nitrosophenyl)-2-methylpropanenitrile
CID 118327873
methyl (2R)-2-(4-tert-butyl-2-methylphenoxy)propanoate
CID 94156912
[4-[2-(4-methoxycarbonyloxy-3-propylphenyl)propan-2-yl]-2-propylphenyl] methyl carbonate
CID 161475917
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
bis(2-tert-butyl-4-methoxyphenyl) carbonate
CID 168985154
2-(5-tert-butyl-2-methoxyphenyl)-2-methylpropanoic acid
CID 82131491
[2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate
CID 131988221
[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid
CID 159270347
(2,4-ditert-butylphenyl) 4-hydroxy-3,5-dimethoxybenzoate
CID 177108131

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate?
The IUPAC name of [4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate (CID 59544146) is [4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate.
What is the SMILES notation for [4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate?
The canonical SMILES for [4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate is COC(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C#N.
What is the InChIKey of [4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate?
The InChIKey is RRAKPSYPUXWVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2,3)11-7-8-13(20-14(18)19-6)12(9-11)16(4,5)10-17/h7-9H,1-6H3.
What are the key properties of [4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate?
[4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate has a molecular weight of 275.35 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate is sourced from PubChem (CID 59544146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).