2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol

C21H28O4 — CID 22986328

IUPAC2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol
SMILESCOc1cc(CCc2ccccc2)c(COO)c(O)c1CCC(C)C
InChIInChI=1S/C21H28O4/c1-15(2)9-12-18-20(24-3)13-17(19(14-25-23)21(18)22)11-10-16-7-5-4-6-8-16/h4-8,13,15,22-23H,9-12,14H2,1-3H3
InChIKeyXVPMJGDHWYWZBN-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.76
Rot. Bonds9

About 2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol

2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol (PubChem CID 22986328) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol.

Molecular Properties

Compound Name2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol
PubChem CID22986328
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol
SMILESCOc1cc(CCc2ccccc2)c(COO)c(O)c1CCC(C)C
InChIInChI=1S/C21H28O4/c1-15(2)9-12-18-20(24-3)13-17(19(14-25-23)21(18)22)11-10-16-7-5-4-6-8-16/h4-8,13,15,22-23H,9-12,14H2,1-3H3
InChIKeyXVPMJGDHWYWZBN-UHFFFAOYSA-N
XLogP4.76
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1,4-dimethoxy-2,5-bis(2-phenylethyl)benzene
CID 102449129
4,5-dimethoxy-2-(2-phenylethyl)phenol
CID 174923457
2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid
CID 123629568
3-[2-(3-hydroxyphenyl)ethyl]-2,6-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol
CID 102316584
3-methoxy-2-(3-methylbutyl)phenol
CID 141105088
1,2,3,4-tetramethoxy-5-(2-phenylethyl)benzene
CID 174438503
2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(4-phenylbuta-1,3-dienyl)benzoic acid
CID 123394787
1-(3-methylbutyl)-3-(2-phenylethyl)benzene
CID 170689671
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
CID 71627005
3-methoxy-2-(2-phenylethyl)phenol
CID 44887037
1-(4-methoxy-3-phenylmethoxyphenyl)-4-methylpentan-1-one
CID 19049285
(4,5-dimethoxy-2-phenylmethoxyphenyl)methanol
CID 53441132

Frequently Asked Questions

What is the IUPAC name of 2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol?
The IUPAC name of 2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol (CID 22986328) is 2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol.
What is the SMILES notation for 2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol?
The canonical SMILES for 2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol is COc1cc(CCc2ccccc2)c(COO)c(O)c1CCC(C)C.
What is the InChIKey of 2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol?
The InChIKey is XVPMJGDHWYWZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-15(2)9-12-18-20(24-3)13-17(19(14-25-23)21(18)22)11-10-16-7-5-4-6-8-16/h4-8,13,15,22-23H,9-12,14H2,1-3H3.
What are the key properties of 2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol?
2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol has a molecular weight of 344.45 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol is sourced from PubChem (CID 22986328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).