2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate

C20H30O4 — CID 172713023

IUPAC2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate
SMILESCC(C)CCCCCC(C(=O)OOC(=O)C(C)C)c1ccccc1
InChIInChI=1S/C20H30O4/c1-15(2)11-7-5-10-14-18(17-12-8-6-9-13-17)20(22)24-23-19(21)16(3)4/h6,8-9,12-13,15-16,18H,5,7,10-11,14H2,1-4H3
InChIKeyFMMMQFWQMDYVDU-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.03
Rot. Bonds9

About 2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate

2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate (PubChem CID 172713023) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate.

Molecular Properties

Compound Name2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate
PubChem CID172713023
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate
SMILESCC(C)CCCCCC(C(=O)OOC(=O)C(C)C)c1ccccc1
InChIInChI=1S/C20H30O4/c1-15(2)11-7-5-10-14-18(17-12-8-6-9-13-17)20(22)24-23-19(21)16(3)4/h6,8-9,12-13,15-16,18H,5,7,10-11,14H2,1-4H3
InChIKeyFMMMQFWQMDYVDU-UHFFFAOYSA-N
XLogP5.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

7-methyl-2-phenyloctanoic acid
CID 83162771
bis(6-methylheptyl) 2-phenylbutanedioate
CID 175247194
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
propan-2-yl 2-phenylheptanoate
CID 11075819
butyl 2-phenyltetradecanoate
CID 70564720
methyl 2-phenylheptanoate
CID 143443478
2-phenyloctadecanoyl chloride
CID 154195260
heptyl 2-phenylhexanoate
CID 67351180
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
(1-chloro-7-methyloctyl)benzene
CID 83169221
14-methylpentadecyl benzoate
CID 141181298
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate?
The IUPAC name of 2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate (CID 172713023) is 2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate.
What is the SMILES notation for 2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate?
The canonical SMILES for 2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate is CC(C)CCCCCC(C(=O)OOC(=O)C(C)C)c1ccccc1.
What is the InChIKey of 2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate?
The InChIKey is FMMMQFWQMDYVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-15(2)11-7-5-10-14-18(17-12-8-6-9-13-17)20(22)24-23-19(21)16(3)4/h6,8-9,12-13,15-16,18H,5,7,10-11,14H2,1-4H3.
What are the key properties of 2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate?
2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate has a molecular weight of 334.46 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoyl 8-methyl-2-phenylnonaneperoxoate is sourced from PubChem (CID 172713023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).