2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid

C14H20O5 — CID 87859656

IUPAC2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid
SMILESCCc1c(CC)c(OOC)c(O)c(C(=O)O)c1CC
InChIInChI=1S/C14H20O5/c1-5-8-9(6-2)11(14(16)17)12(15)13(19-18-4)10(8)7-3/h15H,5-7H2,1-4H3,(H,16,17)
InChIKeyCLEXFFAZSSLOFQ-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.72
Rot. Bonds6

About 2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid

2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid (PubChem CID 87859656) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid.

Molecular Properties

Compound Name2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid
PubChem CID87859656
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid
SMILESCCc1c(CC)c(OOC)c(O)c(C(=O)O)c1CC
InChIInChI=1S/C14H20O5/c1-5-8-9(6-2)11(14(16)17)12(15)13(19-18-4)10(8)7-3/h15H,5-7H2,1-4H3,(H,16,17)
InChIKeyCLEXFFAZSSLOFQ-UHFFFAOYSA-N
XLogP2.72
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid?
The IUPAC name of 2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid (CID 87859656) is 2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid.
What is the SMILES notation for 2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid?
The canonical SMILES for 2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid is CCc1c(CC)c(OOC)c(O)c(C(=O)O)c1CC.
What is the InChIKey of 2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid?
The InChIKey is CLEXFFAZSSLOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-8-9(6-2)11(14(16)17)12(15)13(19-18-4)10(8)7-3/h15H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid?
2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid has a molecular weight of 268.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-triethyl-6-hydroxy-5-methylperoxybenzoic acid is sourced from PubChem (CID 87859656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).