CID 20816022

C6H12BNO — CID 20816022

IUPAC—
SMILES[B]CC(N)CCCC=O
InChIInChI=1S/C6H12BNO/c7-5-6(8)3-1-2-4-9/h4,6H,1-3,5,8H2
InChIKeyUFOGHEHDKMOERJ-UHFFFAOYSA-N
MW124.98 g/mol
LogP0.27
Rot. Bonds5

About CID 20816022

CID 20816022 (PubChem CID 20816022) has the molecular formula C6H12BNO and a molecular weight of 124.98 g/mol.

Molecular Properties

Compound NameCID 20816022
PubChem CID20816022
Molecular FormulaC6H12BNO
Molecular Weight124.98 g/mol
Exact Mass125.10
IUPAC Name—
SMILES[B]CC(N)CCCC=O
InChIInChI=1S/C6H12BNO/c7-5-6(8)3-1-2-4-9/h4,6H,1-3,5,8H2
InChIKeyUFOGHEHDKMOERJ-UHFFFAOYSA-N
XLogP0.27
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.98
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-aminodecanal
CID 173156180
20-amino-20-hydroxyicosanal
CID 89131353
pentadecanedial
CID 22887412
(2S)-2-amino-6-oxohexanamide
CID 54192853
4-aminopentadecanal
CID 91108576
hydrazine;pentanedial
CID 19882033
2-hydroxy-6-oxohexanamide
CID 175466908
12-methyltridecanal
CID 146297718
22-methyltricosanal
CID 86049143
18-methylnonadecanal
CID 22123977
pentanedial;silane
CID 173075190
hydron;pentanedial
CID 87858118

Frequently Asked Questions

What is the IUPAC name of CID 20816022?
The IUPAC name of CID 20816022 (CID 20816022) is not available.
What is the SMILES notation for CID 20816022?
The canonical SMILES for CID 20816022 is [B]CC(N)CCCC=O.
What is the InChIKey of CID 20816022?
The InChIKey is UFOGHEHDKMOERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BNO/c7-5-6(8)3-1-2-4-9/h4,6H,1-3,5,8H2.
What are the key properties of CID 20816022?
CID 20816022 has a molecular weight of 124.98 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20816022 is sourced from PubChem (CID 20816022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).