(4-methoxyphenyl)-pentylperoxyborinic acid

C12H19BO4 — CID 141139795

IUPAC(4-methoxyphenyl)-pentylperoxyborinic acid
SMILESCCCCCOOB(O)c1ccc(OC)cc1
InChIInChI=1S/C12H19BO4/c1-3-4-5-10-16-17-13(14)11-6-8-12(15-2)9-7-11/h6-9,14H,3-5,10H2,1-2H3
InChIKeyJJOOAJBMJJNOBK-UHFFFAOYSA-N
MW238.09 g/mol
LogP1.52
Rot. Bonds8

About (4-methoxyphenyl)-pentylperoxyborinic acid

(4-methoxyphenyl)-pentylperoxyborinic acid (PubChem CID 141139795) has the molecular formula C12H19BO4 and a molecular weight of 238.09 g/mol. Its IUPAC name is (4-methoxyphenyl)-pentylperoxyborinic acid.

Molecular Properties

Compound Name(4-methoxyphenyl)-pentylperoxyborinic acid
PubChem CID141139795
Molecular FormulaC12H19BO4
Molecular Weight238.09 g/mol
Exact Mass238.14
IUPAC Name(4-methoxyphenyl)-pentylperoxyborinic acid
SMILESCCCCCOOB(O)c1ccc(OC)cc1
InChIInChI=1S/C12H19BO4/c1-3-4-5-10-16-17-13(14)11-6-8-12(15-2)9-7-11/h6-9,14H,3-5,10H2,1-2H3
InChIKeyJJOOAJBMJJNOBK-UHFFFAOYSA-N
XLogP1.52
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-tetradecoxybenzene
CID 91712423
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
1-[2-(2-hexoxyethoxy)ethoxy]-4-methoxybenzene
CID 58828240
(5-methoxy-2-pentoxyphenyl)boronic acid
CID 104706038
icosyl 4-methoxybenzoate
CID 71438594
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157
1,4-dipentoxybenzene
CID 18314717
[4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid
CID 132525851
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
1-(2-heptoxyethyl)-4-methoxybenzene
CID 54035904
1-decoxy-4-(4-methoxyphenyl)iodanuidylbenzene
CID 58226263

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-pentylperoxyborinic acid?
The IUPAC name of (4-methoxyphenyl)-pentylperoxyborinic acid (CID 141139795) is (4-methoxyphenyl)-pentylperoxyborinic acid.
What is the SMILES notation for (4-methoxyphenyl)-pentylperoxyborinic acid?
The canonical SMILES for (4-methoxyphenyl)-pentylperoxyborinic acid is CCCCCOOB(O)c1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)-pentylperoxyborinic acid?
The InChIKey is JJOOAJBMJJNOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO4/c1-3-4-5-10-16-17-13(14)11-6-8-12(15-2)9-7-11/h6-9,14H,3-5,10H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-pentylperoxyborinic acid?
(4-methoxyphenyl)-pentylperoxyborinic acid has a molecular weight of 238.09 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-pentylperoxyborinic acid is sourced from PubChem (CID 141139795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).