7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid

C19H30O3 — CID 23366565

IUPAC7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid
SMILESCC(C)(C)CCCCC(C(=O)OO)C(C)(C)c1ccccc1
InChIInChI=1S/C19H30O3/c1-18(2,3)14-10-9-13-16(17(20)22-21)19(4,5)15-11-7-6-8-12-15/h6-8,11-12,16,21H,9-10,13-14H2,1-5H3
InChIKeyBHVZMQZBLNOFRU-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.20
Rot. Bonds7

About 7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid

7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid (PubChem CID 23366565) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid.

Molecular Properties

Compound Name7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid
PubChem CID23366565
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid
SMILESCC(C)(C)CCCCC(C(=O)OO)C(C)(C)c1ccccc1
InChIInChI=1S/C19H30O3/c1-18(2,3)14-10-9-13-16(17(20)22-21)19(4,5)15-11-7-6-8-12-15/h6-8,11-12,16,21H,9-10,13-14H2,1-5H3
InChIKeyBHVZMQZBLNOFRU-UHFFFAOYSA-N
XLogP5.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.20
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

4,4-dimethyl-2-(2-phenylpropan-2-yl)pentaneperoxoic acid
CID 87167325
7,7-dimethyl-2-(2-phenylpropan-2-yloxy)octanoic acid
CID 151442493
2-(aminomethyl)-3-methyl-3-phenylbutanamide
CID 139627038
tert-butyl 2,2-dimethylpropaneperoxoate;7,7-dimethyl-2-(2,4,4-trimethylpentan-2-yl)octaneperoxoic acid
CID 160505791
(4-hydroxy-19,19-dimethylicosyl) 2-phenylpropanoate
CID 175014468
4,4-dimethylpentyl benzoate
CID 138733970
2-methyl-2-phenylicosaneperoxoic acid
CID 88610014
phenyl 6,6-dimethylheptanoate
CID 67351142
(2S)-3-methyl-3-phenyl-2-(phenylmethoxycarbonylaminomethyl)butanoic acid
CID 156758866
(2-propanoyloxyphenyl) 8,8-dimethylnonanoate
CID 90024065
2-tert-butyl-7,7-dimethyl-2-phenylmethoxyoctanoic acid
CID 150922519
(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024679

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid?
The IUPAC name of 7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid (CID 23366565) is 7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid.
What is the SMILES notation for 7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid?
The canonical SMILES for 7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid is CC(C)(C)CCCCC(C(=O)OO)C(C)(C)c1ccccc1.
What is the InChIKey of 7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid?
The InChIKey is BHVZMQZBLNOFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-18(2,3)14-10-9-13-16(17(20)22-21)19(4,5)15-11-7-6-8-12-15/h6-8,11-12,16,21H,9-10,13-14H2,1-5H3.
What are the key properties of 7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid?
7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid has a molecular weight of 306.45 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(2-phenylpropan-2-yl)octaneperoxoic acid is sourced from PubChem (CID 23366565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).