3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid

C18H28O4 — CID 54078867

IUPAC3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid
SMILESCC(CC(C)(C)C)C(OOC(C)(C)c1ccccc1)C(=O)O
InChIInChI=1S/C18H28O4/c1-13(12-17(2,3)4)15(16(19)20)21-22-18(5,6)14-10-8-7-9-11-14/h7-11,13,15H,12H2,1-6H3,(H,19,20)
InChIKeyMLQVDICKIVPMGP-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.40
Rot. Bonds7

About 3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid

3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid (PubChem CID 54078867) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid.

Molecular Properties

Compound Name3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid
PubChem CID54078867
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid
SMILESCC(CC(C)(C)C)C(OOC(C)(C)c1ccccc1)C(=O)O
InChIInChI=1S/C18H28O4/c1-13(12-17(2,3)4)15(16(19)20)21-22-18(5,6)14-10-8-7-9-11-14/h7-11,13,15H,12H2,1-6H3,(H,19,20)
InChIKeyMLQVDICKIVPMGP-UHFFFAOYSA-N
XLogP4.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3,5,5-trimethyl-2-(2,3,3-trimethylpentan-2-ylperoxy)hexanoic acid
CID 155024546
2-phenylpropan-2-yl 3-methyl-2-[2-[3-methyl-1-oxo-1-(2-phenylpropan-2-ylperoxy)butan-2-yl]oxyethoxy]butaneperoxoate
CID 139692779
2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 174400461
carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175134122
1-(2-phenylpropan-2-ylperoxy)ethyl hexanoate
CID 88658895
2-but-3-en-2-ylperoxypropan-2-ylbenzene
CID 23166979
methyl (2S)-2-[(4-methyl-4-phenylpentan-2-yl)amino]propanoate
CID 43786736
methyl 2-[(4-methyl-4-phenylpentan-2-yl)amino]propanoate
CID 60781932
azane;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 159050538
2-tert-butyl-4-hydroxy-4-phenylpentanoic acid
CID 83139569
2-(2,3-dimethylbutan-2-ylperoxy)propan-2-ylbenzene
CID 71441209
2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
CID 151564398

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid?
The IUPAC name of 3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid (CID 54078867) is 3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid.
What is the SMILES notation for 3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid?
The canonical SMILES for 3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid is CC(CC(C)(C)C)C(OOC(C)(C)c1ccccc1)C(=O)O.
What is the InChIKey of 3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid?
The InChIKey is MLQVDICKIVPMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-13(12-17(2,3)4)15(16(19)20)21-22-18(5,6)14-10-8-7-9-11-14/h7-11,13,15H,12H2,1-6H3,(H,19,20).
What are the key properties of 3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid?
3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid has a molecular weight of 308.42 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-(2-phenylpropan-2-ylperoxy)hexanoic acid is sourced from PubChem (CID 54078867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).