(4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate

C21H26O5 — CID 177152740

IUPAC(4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate
SMILESCCc1c(C)cc(C)c(C(=O)Oc2c(C)c(C)c(OO)c(C)c2C)c1O
InChIInChI=1S/C21H26O5/c1-8-16-10(2)9-11(3)17(18(16)22)21(23)25-19-12(4)14(6)20(26-24)15(7)13(19)5/h9,22,24H,8H2,1-7H3
InChIKeyWVOCTVNJJOEAID-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.88
Rot. Bonds4

About (4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate

(4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate (PubChem CID 177152740) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate.

Molecular Properties

Compound Name(4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate
PubChem CID177152740
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate
SMILESCCc1c(C)cc(C)c(C(=O)Oc2c(C)c(C)c(OO)c(C)c2C)c1O
InChIInChI=1S/C21H26O5/c1-8-16-10(2)9-11(3)17(18(16)22)21(23)25-19-12(4)14(6)20(26-24)15(7)13(19)5/h9,22,24H,8H2,1-7H3
InChIKeyWVOCTVNJJOEAID-UHFFFAOYSA-N
XLogP4.88
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate?
The IUPAC name of (4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate (CID 177152740) is (4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate.
What is the SMILES notation for (4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate?
The canonical SMILES for (4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate is CCc1c(C)cc(C)c(C(=O)Oc2c(C)c(C)c(OO)c(C)c2C)c1O.
What is the InChIKey of (4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate?
The InChIKey is WVOCTVNJJOEAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-8-16-10(2)9-11(3)17(18(16)22)21(23)25-19-12(4)14(6)20(26-24)15(7)13(19)5/h9,22,24H,8H2,1-7H3.
What are the key properties of (4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate?
(4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate has a molecular weight of 358.43 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroperoxy-2,3,5,6-tetramethylphenyl) 3-ethyl-2-hydroxy-4,6-dimethylbenzoate is sourced from PubChem (CID 177152740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).