(2-hydroxy-4-octylperoxyphenyl)-phenylmethanone

C21H26O4 — CID 152720856

IUPAC(2-hydroxy-4-octylperoxyphenyl)-phenylmethanone
SMILESCCCCCCCCOOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C21H26O4/c1-2-3-4-5-6-10-15-24-25-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3
InChIKeyZVPAETIMNGMSKO-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.29
Rot. Bonds11

About (2-hydroxy-4-octylperoxyphenyl)-phenylmethanone

(2-hydroxy-4-octylperoxyphenyl)-phenylmethanone (PubChem CID 152720856) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2-hydroxy-4-octylperoxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name(2-hydroxy-4-octylperoxyphenyl)-phenylmethanone
PubChem CID152720856
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(2-hydroxy-4-octylperoxyphenyl)-phenylmethanone
SMILESCCCCCCCCOOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C21H26O4/c1-2-3-4-5-6-10-15-24-25-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3
InChIKeyZVPAETIMNGMSKO-UHFFFAOYSA-N
XLogP5.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
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

(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
CID 59746989
[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 175139599
(4-hexoxy-2-hydroxyphenyl)-(2-hydroxyphenyl)methanone
CID 19832534
(4-benzoyl-3-hydroxyphenyl) propaneperoxoate
CID 174643093
1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate
CID 54074924

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-octylperoxyphenyl)-phenylmethanone?
The IUPAC name of (2-hydroxy-4-octylperoxyphenyl)-phenylmethanone (CID 152720856) is (2-hydroxy-4-octylperoxyphenyl)-phenylmethanone.
What is the SMILES notation for (2-hydroxy-4-octylperoxyphenyl)-phenylmethanone?
The canonical SMILES for (2-hydroxy-4-octylperoxyphenyl)-phenylmethanone is CCCCCCCCOOc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of (2-hydroxy-4-octylperoxyphenyl)-phenylmethanone?
The InChIKey is ZVPAETIMNGMSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-2-3-4-5-6-10-15-24-25-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3.
What are the key properties of (2-hydroxy-4-octylperoxyphenyl)-phenylmethanone?
(2-hydroxy-4-octylperoxyphenyl)-phenylmethanone has a molecular weight of 342.44 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-octylperoxyphenyl)-phenylmethanone is sourced from PubChem (CID 152720856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).