2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate

C30H42O8 — CID 139692779

IUPAC2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate
SMILESCC(C)C(OCCOC(C(=O)OOC(C)(C)c1ccccc1)C(C)C)C(=O)OOC(C)(C)c1ccccc1
InChIInChI=1S/C30H42O8/c1-21(2)25(27(31)35-37-29(5,6)23-15-11-9-12-16-23)33-19-20-34-26(22(3)4)28(32)36-38-30(7,8)24-17-13-10-14-18-24/h9-18,21-22,25-26H,19-20H2,1-8H3
InChIKeyPMGINQJEKRGNNR-UHFFFAOYSA-N
MW530.66 g/mol
LogP5.89
Rot. Bonds15

About 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate

2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate (PubChem CID 139692779) has the molecular formula C30H42O8 and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate
PubChem CID139692779
Molecular FormulaC30H42O8
Molecular Weight530.66 g/mol
Exact Mass530.29
IUPAC Name2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate
SMILESCC(C)C(OCCOC(C(=O)OOC(C)(C)c1ccccc1)C(C)C)C(=O)OOC(C)(C)c1ccccc1
InChIInChI=1S/C30H42O8/c1-21(2)25(27(31)35-37-29(5,6)23-15-11-9-12-16-23)33-19-20-34-26(22(3)4)28(32)36-38-30(7,8)24-17-13-10-14-18-24/h9-18,21-22,25-26H,19-20H2,1-8H3
InChIKeyPMGINQJEKRGNNR-UHFFFAOYSA-N
XLogP5.89
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate?
The IUPAC name of 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate (CID 139692779) is 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate.
What is the SMILES notation for 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate?
The canonical SMILES for 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate is CC(C)C(OCCOC(C(=O)OOC(C)(C)c1ccccc1)C(C)C)C(=O)OOC(C)(C)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate?
The InChIKey is PMGINQJEKRGNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O8/c1-21(2)25(27(31)35-37-29(5,6)23-15-11-9-12-16-23)33-19-20-34-26(22(3)4)28(32)36-38-30(7,8)24-17-13-10-14-18-24/h9-18,21-22,25-26H,19-20H2,1-8H3.
What are the key properties of 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate?
2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate has a molecular weight of 530.66 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate is sourced from PubChem (CID 139692779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).