(3-iodo-4-octylphenyl)boronic acid

C14H22BIO2 — CID 153325549

IUPAC(3-iodo-4-octylphenyl)boronic acid
SMILESCCCCCCCCc1ccc(B(O)O)cc1I
InChIInChI=1S/C14H22BIO2/c1-2-3-4-5-6-7-8-12-9-10-13(15(17)18)11-14(12)16/h9-11,17-18H,2-8H2,1H3
InChIKeyWKDTZBAADFMRNJ-UHFFFAOYSA-N
MW360.04 g/mol
LogP2.87
Rot. Bonds8

About (3-iodo-4-octylphenyl)boronic acid

(3-iodo-4-octylphenyl)boronic acid (PubChem CID 153325549) has the molecular formula C14H22BIO2 and a molecular weight of 360.04 g/mol. Its IUPAC name is (3-iodo-4-octylphenyl)boronic acid.

Molecular Properties

Compound Name(3-iodo-4-octylphenyl)boronic acid
PubChem CID153325549
Molecular FormulaC14H22BIO2
Molecular Weight360.04 g/mol
Exact Mass360.08
IUPAC Name(3-iodo-4-octylphenyl)boronic acid
SMILESCCCCCCCCc1ccc(B(O)O)cc1I
InChIInChI=1S/C14H22BIO2/c1-2-3-4-5-6-7-8-12-9-10-13(15(17)18)11-14(12)16/h9-11,17-18H,2-8H2,1H3
InChIKeyWKDTZBAADFMRNJ-UHFFFAOYSA-N
XLogP2.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.04
LogP ≤ 52.87
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3-iodo-4-octylphenyl)boronic acid 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

(3-fluoro-4-nonylphenyl)boronic acid
CID 66879918
(7,8-dioctyl-9H-fluoren-2-yl)boronic acid
CID 141103230
2,4-diiodo-5-pentadecylphenol
CID 11953468
(3-hexyl-2,6-dimethoxyphenyl)boronic acid
CID 66930879
4-tricosylbenzene-1,3-diol
CID 101133990
1-iodo-2,3,4-tri(nonyl)benzene
CID 70513749
2,3-dihexyl-6,7-diiodobiphenylene
CID 176885795
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of (3-iodo-4-octylphenyl)boronic acid?
The IUPAC name of (3-iodo-4-octylphenyl)boronic acid (CID 153325549) is (3-iodo-4-octylphenyl)boronic acid.
What is the SMILES notation for (3-iodo-4-octylphenyl)boronic acid?
The canonical SMILES for (3-iodo-4-octylphenyl)boronic acid is CCCCCCCCc1ccc(B(O)O)cc1I.
What is the InChIKey of (3-iodo-4-octylphenyl)boronic acid?
The InChIKey is WKDTZBAADFMRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BIO2/c1-2-3-4-5-6-7-8-12-9-10-13(15(17)18)11-14(12)16/h9-11,17-18H,2-8H2,1H3.
What are the key properties of (3-iodo-4-octylphenyl)boronic acid?
(3-iodo-4-octylphenyl)boronic acid has a molecular weight of 360.04 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-4-octylphenyl)boronic acid is sourced from PubChem (CID 153325549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).