(4-ethylphenyl)boronic acid;octane

C16H29BO2 — CID 165134887

IUPAC(4-ethylphenyl)boronic acid;octane
SMILESCCCCCCCC.CCc1ccc(B(O)O)cc1
InChIInChI=1S/C8H11BO2.C8H18/c1-2-7-3-5-8(6-4-7)9(10)11;1-3-5-7-8-6-4-2/h3-6,10-11H,2H2,1H3;3-8H2,1-2H3
InChIKeyNMPCILXZBXDFEF-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.30
Rot. Bonds7

About (4-ethylphenyl)boronic acid;octane

(4-ethylphenyl)boronic acid;octane (PubChem CID 165134887) has the molecular formula C16H29BO2 and a molecular weight of 264.22 g/mol. Its IUPAC name is (4-ethylphenyl)boronic acid;octane.

Molecular Properties

Compound Name(4-ethylphenyl)boronic acid;octane
PubChem CID165134887
Molecular FormulaC16H29BO2
Molecular Weight264.22 g/mol
Exact Mass264.23
IUPAC Name(4-ethylphenyl)boronic acid;octane
SMILESCCCCCCCC.CCc1ccc(B(O)O)cc1
InChIInChI=1S/C8H11BO2.C8H18/c1-2-7-3-5-8(6-4-7)9(10)11;1-3-5-7-8-6-4-2/h3-6,10-11H,2H2,1H3;3-8H2,1-2H3
InChIKeyNMPCILXZBXDFEF-UHFFFAOYSA-N
XLogP3.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-ethylphenyl)boronic acid;octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-diethylbenzene;heptane
CID 175370860
[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid
CID 86093540
[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
CID 68783133
[4-[(4-octoxyphenoxy)methyl]phenyl]boronic acid
CID 102519710
1-ethyl-4-octacosylbenzene
CID 175218304
hexakis(decane);ethylbenzene
CID 173398562
tris(4-ethylphenyl)borane
CID 12610841
(2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid
CID 159769329
(4-ethylphenyl)-dipropylborane
CID 143880159
(3-iodo-4-octylphenyl)boronic acid
CID 153325549
(3-fluoro-4-nonylphenyl)boronic acid
CID 66879918
dichloro-(4-ethylphenyl)borane
CID 131853911

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)boronic acid;octane?
The IUPAC name of (4-ethylphenyl)boronic acid;octane (CID 165134887) is (4-ethylphenyl)boronic acid;octane.
What is the SMILES notation for (4-ethylphenyl)boronic acid;octane?
The canonical SMILES for (4-ethylphenyl)boronic acid;octane is CCCCCCCC.CCc1ccc(B(O)O)cc1.
What is the InChIKey of (4-ethylphenyl)boronic acid;octane?
The InChIKey is NMPCILXZBXDFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO2.C8H18/c1-2-7-3-5-8(6-4-7)9(10)11;1-3-5-7-8-6-4-2/h3-6,10-11H,2H2,1H3;3-8H2,1-2H3.
What are the key properties of (4-ethylphenyl)boronic acid;octane?
(4-ethylphenyl)boronic acid;octane has a molecular weight of 264.22 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)boronic acid;octane is sourced from PubChem (CID 165134887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).