2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid

C12H26BNO3 — CID 154810090

IUPAC2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid
SMILESCCC/C=C/CCCB(O)OCCNCCO
InChIInChI=1S/C12H26BNO3/c1-2-3-4-5-6-7-8-13(16)17-12-10-14-9-11-15/h4-5,14-16H,2-3,6-12H2,1H3/b5-4+
InChIKeyQLVMHVCGDXUARM-SNAWJCMRSA-N
MW243.16 g/mol
LogP1.20
Rot. Bonds12

About 2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid

2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid (PubChem CID 154810090) has the molecular formula C12H26BNO3 and a molecular weight of 243.16 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid
PubChem CID154810090
Molecular FormulaC12H26BNO3
Molecular Weight243.16 g/mol
Exact Mass243.20
IUPAC Name2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid
SMILESCCC/C=C/CCCB(O)OCCNCCO
InChIInChI=1S/C12H26BNO3/c1-2-3-4-5-6-7-8-13(16)17-12-10-14-9-11-15/h4-5,14-16H,2-3,6-12H2,1H3/b5-4+
InChIKeyQLVMHVCGDXUARM-SNAWJCMRSA-N
XLogP1.20
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid?
The IUPAC name of 2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid (CID 154810090) is 2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid.
What is the SMILES notation for 2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid?
The canonical SMILES for 2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid is CCC/C=C/CCCB(O)OCCNCCO.
What is the InChIKey of 2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid?
The InChIKey is QLVMHVCGDXUARM-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H26BNO3/c1-2-3-4-5-6-7-8-13(16)17-12-10-14-9-11-15/h4-5,14-16H,2-3,6-12H2,1H3/b5-4+.
What are the key properties of 2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid?
2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid has a molecular weight of 243.16 g/mol, XLogP of 1.20, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)ethoxy-[(E)-oct-4-enyl]borinic acid is sourced from PubChem (CID 154810090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).