(2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate

C21H26O2 — CID 59629933

IUPAC(2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate
SMILESCc1cc(OC(=O)c2c(C)cc(C)c(C)c2C)c(C)c(C)c1C
InChIInChI=1S/C21H26O2/c1-11-9-13(3)20(18(8)15(11)5)21(22)23-19-10-12(2)14(4)16(6)17(19)7/h9-10H,1-8H3
InChIKeyLQAMJRBIDRQTQW-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.37
Rot. Bonds2

About (2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate

(2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate (PubChem CID 59629933) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate.

Molecular Properties

Compound Name(2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate
PubChem CID59629933
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate
SMILESCc1cc(OC(=O)c2c(C)cc(C)c(C)c2C)c(C)c(C)c1C
InChIInChI=1S/C21H26O2/c1-11-9-13(3)20(18(8)15(11)5)21(22)23-19-10-12(2)14(4)16(6)17(19)7/h9-10H,1-8H3
InChIKeyLQAMJRBIDRQTQW-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate?
The IUPAC name of (2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate (CID 59629933) is (2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate.
What is the SMILES notation for (2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate?
The canonical SMILES for (2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate is Cc1cc(OC(=O)c2c(C)cc(C)c(C)c2C)c(C)c(C)c1C.
What is the InChIKey of (2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate?
The InChIKey is LQAMJRBIDRQTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-11-9-13(3)20(18(8)15(11)5)21(22)23-19-10-12(2)14(4)16(6)17(19)7/h9-10H,1-8H3.
What are the key properties of (2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate?
(2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate has a molecular weight of 310.44 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate is sourced from PubChem (CID 59629933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).