1-chlorohept-6-enylboronic acid

C7H14BClO2 — CID 87720455

IUPAC1-chlorohept-6-enylboronic acid
SMILESC=CCCCCC(Cl)B(O)O
InChIInChI=1S/C7H14BClO2/c1-2-3-4-5-6-7(9)8(10)11/h2,7,10-11H,1,3-6H2
InChIKeyWKAVCNSJOQXYAF-UHFFFAOYSA-N
MW176.45 g/mol
LogP1.35
Rot. Bonds6

About 1-chlorohept-6-enylboronic acid

1-chlorohept-6-enylboronic acid (PubChem CID 87720455) has the molecular formula C7H14BClO2 and a molecular weight of 176.45 g/mol. Its IUPAC name is 1-chlorohept-6-enylboronic acid.

Molecular Properties

Compound Name1-chlorohept-6-enylboronic acid
PubChem CID87720455
Molecular FormulaC7H14BClO2
Molecular Weight176.45 g/mol
Exact Mass176.08
IUPAC Name1-chlorohept-6-enylboronic acid
SMILESC=CCCCCC(Cl)B(O)O
InChIInChI=1S/C7H14BClO2/c1-2-3-4-5-6-7(9)8(10)11/h2,7,10-11H,1,3-6H2
InChIKeyWKAVCNSJOQXYAF-UHFFFAOYSA-N
XLogP1.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.45
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

oct-7-enylboronic acid
CID 53216275
8-bromo-7-chlorooct-1-ene
CID 141314878
8-chlorodec-1-ene
CID 64507974
13-pent-4-enylheptacosa-1,26-diene
CID 91232021
7,9,9,9-tetrachloronon-1-ene
CID 71386066
2-dec-9-enylpropane-1,3-diol
CID 135271441
heptacosa-1,26-diene
CID 58905535
heptadeca-1,16-diene
CID 6429392
7,9-dibromonon-1-ene
CID 15155894
1-bromooct-7-en-2-ol
CID 12003548
25-methylhexacos-1-ene
CID 141407501
11-bromohenicosa-1,20-diene
CID 102253799

Frequently Asked Questions

What is the IUPAC name of 1-chlorohept-6-enylboronic acid?
The IUPAC name of 1-chlorohept-6-enylboronic acid (CID 87720455) is 1-chlorohept-6-enylboronic acid.
What is the SMILES notation for 1-chlorohept-6-enylboronic acid?
The canonical SMILES for 1-chlorohept-6-enylboronic acid is C=CCCCCC(Cl)B(O)O.
What is the InChIKey of 1-chlorohept-6-enylboronic acid?
The InChIKey is WKAVCNSJOQXYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BClO2/c1-2-3-4-5-6-7(9)8(10)11/h2,7,10-11H,1,3-6H2.
What are the key properties of 1-chlorohept-6-enylboronic acid?
1-chlorohept-6-enylboronic acid has a molecular weight of 176.45 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohept-6-enylboronic acid is sourced from PubChem (CID 87720455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).