(2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate

C14H20O4 — CID 175448809

IUPAC(2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOOC(C)(C)C)c(C)c1C
InChIInChI=1S/C14H20O4/c1-9-7-8-12(11(3)10(9)2)13(15)16-18-17-14(4,5)6/h7-8H,1-6H3
InChIKeySGNRSBCSYMONBA-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.43
Rot. Bonds3

About (2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate

(2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate (PubChem CID 175448809) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate
PubChem CID175448809
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOOC(C)(C)C)c(C)c1C
InChIInChI=1S/C14H20O4/c1-9-7-8-12(11(3)10(9)2)13(15)16-18-17-14(4,5)6/h7-8H,1-6H3
InChIKeySGNRSBCSYMONBA-UHFFFAOYSA-N
XLogP3.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
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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Related Compounds

4-tert-Butylbenzoic acid
CID 7403
2-Methylbenzoic acid
CID 8373
tert-Butyl peroxybenzoate
CID 11966
4-Isopropylbenzoic Acid
CID 10820
Trimellitic acid
CID 10708
Trimethyl 1,2,4-benzenetricarboxylate
CID 17159
2,6-Naphthalenedicarboxylic acid
CID 14357
4-Ethylbenzoic Acid
CID 12086
3,4-Dimethylbenzoic acid
CID 12073
2-Carboxy-gamma-oxobenzenebutanoic acid
CID 955
Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
2,4,6-Trimethylbenzoic acid
CID 10194

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate?
The IUPAC name of (2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate (CID 175448809) is (2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate?
The canonical SMILES for (2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate is Cc1ccc(C(=O)OOOC(C)(C)C)c(C)c1C.
What is the InChIKey of (2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate?
The InChIKey is SGNRSBCSYMONBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-7-8-12(11(3)10(9)2)13(15)16-18-17-14(4,5)6/h7-8H,1-6H3.
What are the key properties of (2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate?
(2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate has a molecular weight of 252.31 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate is sourced from PubChem (CID 175448809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).