2-methyl-2-phenylicosaneperoxoic acid

C27H46O3 — CID 88610014

IUPAC2-methyl-2-phenylicosaneperoxoic acid
SMILESCCCCCCCCCCCCCCCCCCC(C)(C(=O)OO)c1ccccc1
InChIInChI=1S/C27H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(2,26(28)30-29)25-22-19-18-20-23-25/h18-20,22-23,29H,3-17,21,24H2,1-2H3
InChIKeyCGWUYOGEOBNVMK-UHFFFAOYSA-N
MW418.66 g/mol
LogP8.61
Rot. Bonds19

About 2-methyl-2-phenylicosaneperoxoic acid

2-methyl-2-phenylicosaneperoxoic acid (PubChem CID 88610014) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is 2-methyl-2-phenylicosaneperoxoic acid.

Molecular Properties

Compound Name2-methyl-2-phenylicosaneperoxoic acid
PubChem CID88610014
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name2-methyl-2-phenylicosaneperoxoic acid
SMILESCCCCCCCCCCCCCCCCCCC(C)(C(=O)OO)c1ccccc1
InChIInChI=1S/C27H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(2,26(28)30-29)25-22-19-18-20-23-25/h18-20,22-23,29H,3-17,21,24H2,1-2H3
InChIKeyCGWUYOGEOBNVMK-UHFFFAOYSA-N
XLogP8.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate
CID 141354518
sodium 2-methyl-2-phenyltetradecanoate
CID 175370916
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
CID 20631202
ethyl 6-iodo-2-methyl-2-phenylhexanoate
CID 142212090
2-nonyl-2-phenylpropanedioic acid
CID 70554602
(2-chloro-2-methyl-3-phenylnonadecan-3-yl)benzene
CID 21418823
2-methyl-3,3-diphenylnonadecan-2-amine;hydrobromide
CID 175600544
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenylicosaneperoxoic acid?
The IUPAC name of 2-methyl-2-phenylicosaneperoxoic acid (CID 88610014) is 2-methyl-2-phenylicosaneperoxoic acid.
What is the SMILES notation for 2-methyl-2-phenylicosaneperoxoic acid?
The canonical SMILES for 2-methyl-2-phenylicosaneperoxoic acid is CCCCCCCCCCCCCCCCCCC(C)(C(=O)OO)c1ccccc1.
What is the InChIKey of 2-methyl-2-phenylicosaneperoxoic acid?
The InChIKey is CGWUYOGEOBNVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(2,26(28)30-29)25-22-19-18-20-23-25/h18-20,22-23,29H,3-17,21,24H2,1-2H3.
What are the key properties of 2-methyl-2-phenylicosaneperoxoic acid?
2-methyl-2-phenylicosaneperoxoic acid has a molecular weight of 418.66 g/mol, XLogP of 8.61, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenylicosaneperoxoic acid is sourced from PubChem (CID 88610014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).