ethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate

C26H28O3 — CID 141487780

IUPACethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate
SMILESCCOC(=O)OC(Cc1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H28O3/c1-5-28-25(27)29-26(23-14-8-20(3)9-15-23,24-16-10-21(4)11-17-24)18-22-12-6-19(2)7-13-22/h6-17H,5,18H2,1-4H3
InChIKeyUTEHXRRVFPGCAG-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.27
Rot. Bonds6

About ethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate

ethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate (PubChem CID 141487780) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate.

Molecular Properties

Compound Nameethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate
PubChem CID141487780
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Nameethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate
SMILESCCOC(=O)OC(Cc1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C26H28O3/c1-5-28-25(27)29-26(23-14-8-20(3)9-15-23,24-16-10-21(4)11-17-24)18-22-12-6-19(2)7-13-22/h6-17H,5,18H2,1-4H3
InChIKeyUTEHXRRVFPGCAG-UHFFFAOYSA-N
XLogP6.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate?
The IUPAC name of ethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate (CID 141487780) is ethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate.
What is the SMILES notation for ethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate?
The canonical SMILES for ethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate is CCOC(=O)OC(Cc1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of ethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate?
The InChIKey is UTEHXRRVFPGCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-5-28-25(27)29-26(23-14-8-20(3)9-15-23,24-16-10-21(4)11-17-24)18-22-12-6-19(2)7-13-22/h6-17H,5,18H2,1-4H3.
What are the key properties of ethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate?
ethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate has a molecular weight of 388.51 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1,2-tris(4-methylphenyl)ethyl carbonate is sourced from PubChem (CID 141487780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).