[3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid

C12H21BO3 — CID 140651193

IUPAC[3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid
SMILESCC(C)C(=O)/C=C/C1CCCC(B(O)O)C1
InChIInChI=1S/C12H21BO3/c1-9(2)12(14)7-6-10-4-3-5-11(8-10)13(15)16/h6-7,9-11,15-16H,3-5,8H2,1-2H3/b7-6+
InChIKeyAFYNQYRFZUPLIQ-VOTSOKGWSA-N
MW224.11 g/mol
LogP1.80
Rot. Bonds4

About [3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid

[3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid (PubChem CID 140651193) has the molecular formula C12H21BO3 and a molecular weight of 224.11 g/mol. Its IUPAC name is [3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid.

Molecular Properties

Compound Name[3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid
PubChem CID140651193
Molecular FormulaC12H21BO3
Molecular Weight224.11 g/mol
Exact Mass224.16
IUPAC Name[3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid
SMILESCC(C)C(=O)/C=C/C1CCCC(B(O)O)C1
InChIInChI=1S/C12H21BO3/c1-9(2)12(14)7-6-10-4-3-5-11(8-10)13(15)16/h6-7,9-11,15-16H,3-5,8H2,1-2H3/b7-6+
InChIKeyAFYNQYRFZUPLIQ-VOTSOKGWSA-N
XLogP1.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.11
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid?
The IUPAC name of [3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid (CID 140651193) is [3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid.
What is the SMILES notation for [3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid?
The canonical SMILES for [3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid is CC(C)C(=O)/C=C/C1CCCC(B(O)O)C1.
What is the InChIKey of [3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid?
The InChIKey is AFYNQYRFZUPLIQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H21BO3/c1-9(2)12(14)7-6-10-4-3-5-11(8-10)13(15)16/h6-7,9-11,15-16H,3-5,8H2,1-2H3/b7-6+.
What are the key properties of [3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid?
[3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid has a molecular weight of 224.11 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-4-methyl-3-oxopent-1-enyl]cyclohexyl]boronic acid is sourced from PubChem (CID 140651193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).