(4-heptylphenyl)boronic acid

C13H21BO2 — CID 4197991

IUPAC(4-heptylphenyl)boronic acid
SMILESCCCCCCCc1ccc(B(O)O)cc1
InChIInChI=1S/C13H21BO2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11,15-16H,2-7H2,1H3
InChIKeyRFBUNLZEBLXJKX-UHFFFAOYSA-N
MW220.12 g/mol
LogP1.88
Rot. Bonds7

About (4-heptylphenyl)boronic acid

(4-heptylphenyl)boronic acid (PubChem CID 4197991) has the molecular formula C13H21BO2 and a molecular weight of 220.12 g/mol. Its IUPAC name is (4-heptylphenyl)boronic acid.

Molecular Properties

Compound Name(4-heptylphenyl)boronic acid
PubChem CID4197991
Molecular FormulaC13H21BO2
Molecular Weight220.12 g/mol
Exact Mass220.16
IUPAC Name(4-heptylphenyl)boronic acid
SMILESCCCCCCCc1ccc(B(O)O)cc1
InChIInChI=1S/C13H21BO2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11,15-16H,2-7H2,1H3
InChIKeyRFBUNLZEBLXJKX-UHFFFAOYSA-N
XLogP1.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.12
LogP ≤ 51.88
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'}

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Related Compounds

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CID 7407
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CID 7500
Cumene
CID 7406
Butylbenzene
CID 7705
Pentylbenzene
CID 10864
Propylbenzene
CID 7668
1,4-Diethylbenzene
CID 7734
1,3-Diethylbenzene
CID 8864
Isobutylbenzene
CID 10870
p-alpha-Dimethyl styrene
CID 62385
3-Ethyltoluene
CID 12100
Allylbenzene
CID 9309

Frequently Asked Questions

What is the IUPAC name of (4-heptylphenyl)boronic acid?
The IUPAC name of (4-heptylphenyl)boronic acid (CID 4197991) is (4-heptylphenyl)boronic acid.
What is the SMILES notation for (4-heptylphenyl)boronic acid?
The canonical SMILES for (4-heptylphenyl)boronic acid is CCCCCCCc1ccc(B(O)O)cc1.
What is the InChIKey of (4-heptylphenyl)boronic acid?
The InChIKey is RFBUNLZEBLXJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11,15-16H,2-7H2,1H3.
What are the key properties of (4-heptylphenyl)boronic acid?
(4-heptylphenyl)boronic acid has a molecular weight of 220.12 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptylphenyl)boronic acid is sourced from PubChem (CID 4197991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).