2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate

C21H40O5 — CID 154107476

IUPAC2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate
SMILESCC(C)(C)CC(C)(C)OOC(=O)C(C)(C)C(=O)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C21H40O5/c1-17(2,3)13-19(7,8)24-15(22)21(11,12)16(23)25-26-20(9,10)14-18(4,5)6/h13-14H2,1-12H3
InChIKeyFAZAKJNQOLXLPN-UHFFFAOYSA-N
MW372.55 g/mol
LogP5.46
Rot. Bonds7

About 2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate

2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate (PubChem CID 154107476) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is 2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate.

Molecular Properties

Compound Name2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate
PubChem CID154107476
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate
SMILESCC(C)(C)CC(C)(C)OOC(=O)C(C)(C)C(=O)OC(C)(C)CC(C)(C)C
InChIInChI=1S/C21H40O5/c1-17(2,3)13-19(7,8)24-15(22)21(11,12)16(23)25-26-20(9,10)14-18(4,5)6/h13-14H2,1-12H3
InChIKeyFAZAKJNQOLXLPN-UHFFFAOYSA-N
XLogP5.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate?
The IUPAC name of 2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate (CID 154107476) is 2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate.
What is the SMILES notation for 2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate?
The canonical SMILES for 2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate is CC(C)(C)CC(C)(C)OOC(=O)C(C)(C)C(=O)OC(C)(C)CC(C)(C)C.
What is the InChIKey of 2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate?
The InChIKey is FAZAKJNQOLXLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5/c1-17(2,3)13-19(7,8)24-15(22)21(11,12)16(23)25-26-20(9,10)14-18(4,5)6/h13-14H2,1-12H3.
What are the key properties of 2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate?
2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate has a molecular weight of 372.55 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylpentan-2-yl 2,2-dimethyl-3-oxo-3-(2,4,4-trimethylpentan-2-ylperoxy)propanoate is sourced from PubChem (CID 154107476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).