4-amino-6-deuterio-5-oxohexanal

C6H11NO2 — CID 58812380

IUPAC4-amino-6-deuterio-5-oxohexanal
SMILES[2H]CC(=O)C(N)CCC=O
InChIInChI=1S/C6H11NO2/c1-5(9)6(7)3-2-4-8/h4,6H,2-3,7H2,1H3/i1D
InChIKeyKKLVIZIWYWBXCC-MICDWDOJSA-N
MW130.17 g/mol
LogP-0.12
Rot. Bonds5

About 4-amino-6-deuterio-5-oxohexanal

4-amino-6-deuterio-5-oxohexanal (PubChem CID 58812380) has the molecular formula C6H11NO2 and a molecular weight of 130.17 g/mol. Its IUPAC name is 4-amino-6-deuterio-5-oxohexanal.

Molecular Properties

Compound Name4-amino-6-deuterio-5-oxohexanal
PubChem CID58812380
Molecular FormulaC6H11NO2
Molecular Weight130.17 g/mol
Exact Mass130.09
IUPAC Name4-amino-6-deuterio-5-oxohexanal
SMILES[2H]CC(=O)C(N)CCC=O
InChIInChI=1S/C6H11NO2/c1-5(9)6(7)3-2-4-8/h4,6H,2-3,7H2,1H3/i1D
InChIKeyKKLVIZIWYWBXCC-MICDWDOJSA-N
XLogP-0.12
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-deuterio-5-oxohexanal?
The IUPAC name of 4-amino-6-deuterio-5-oxohexanal (CID 58812380) is 4-amino-6-deuterio-5-oxohexanal.
What is the SMILES notation for 4-amino-6-deuterio-5-oxohexanal?
The canonical SMILES for 4-amino-6-deuterio-5-oxohexanal is [2H]CC(=O)C(N)CCC=O.
What is the InChIKey of 4-amino-6-deuterio-5-oxohexanal?
The InChIKey is KKLVIZIWYWBXCC-MICDWDOJSA-N. The full InChI is InChI=1S/C6H11NO2/c1-5(9)6(7)3-2-4-8/h4,6H,2-3,7H2,1H3/i1D.
What are the key properties of 4-amino-6-deuterio-5-oxohexanal?
4-amino-6-deuterio-5-oxohexanal has a molecular weight of 130.17 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-deuterio-5-oxohexanal is sourced from PubChem (CID 58812380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).