(4-butylphenyl)-hydroxyborinate

C10H14BO2- — CID 163699076

IUPAC(4-butylphenyl)-hydroxyborinate
SMILESCCCCc1ccc(B([O-])O)cc1
InChIInChI=1S/C10H14BO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8,12H,2-4H2,1H3/q-1
InChIKeyJZKOUPRNJUMHRI-UHFFFAOYSA-N
MW177.03 g/mol
LogP0.08
Rot. Bonds4

About (4-butylphenyl)-hydroxyborinate

(4-butylphenyl)-hydroxyborinate (PubChem CID 163699076) has the molecular formula C10H14BO2- and a molecular weight of 177.03 g/mol. Its IUPAC name is (4-butylphenyl)-hydroxyborinate.

Molecular Properties

Compound Name(4-butylphenyl)-hydroxyborinate
PubChem CID163699076
Molecular FormulaC10H14BO2-
Molecular Weight177.03 g/mol
Exact Mass177.11
IUPAC Name(4-butylphenyl)-hydroxyborinate
SMILESCCCCc1ccc(B([O-])O)cc1
InChIInChI=1S/C10H14BO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8,12H,2-4H2,1H3/q-1
InChIKeyJZKOUPRNJUMHRI-UHFFFAOYSA-N
XLogP0.08
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.03
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid
CID 86093540
(4-butylphenyl)-dioxidoborane;dodecylazanium
CID 141323714
CID 69445910
CID 69445910
(4-dodecylphenyl)-dioxidoborane;ethylazanium
CID 141323740
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1-butyl-4-nonylbenzene
CID 59545302
4-butylphenol;tungsten
CID 174758928
1,4-bis[(4-butylphenyl)methyl]benzene;ethane
CID 91530011
lithium;4-butylphenol;hydride
CID 174758234
4-butylbenzoic acid;zinc
CID 175174767
1-butyl-4-[3-(4-butylphenyl)buta-1,3-dien-2-yl]benzene
CID 122396068

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)-hydroxyborinate?
The IUPAC name of (4-butylphenyl)-hydroxyborinate (CID 163699076) is (4-butylphenyl)-hydroxyborinate.
What is the SMILES notation for (4-butylphenyl)-hydroxyborinate?
The canonical SMILES for (4-butylphenyl)-hydroxyborinate is CCCCc1ccc(B([O-])O)cc1.
What is the InChIKey of (4-butylphenyl)-hydroxyborinate?
The InChIKey is JZKOUPRNJUMHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8,12H,2-4H2,1H3/q-1.
What are the key properties of (4-butylphenyl)-hydroxyborinate?
(4-butylphenyl)-hydroxyborinate has a molecular weight of 177.03 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)-hydroxyborinate is sourced from PubChem (CID 163699076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).