4,6-diamino-5-oxooctanal

C8H16N2O2 — CID 87141094

IUPAC4,6-diamino-5-oxooctanal
SMILESCCC(N)C(=O)C(N)CCC=O
InChIInChI=1S/C8H16N2O2/c1-2-6(9)8(12)7(10)4-3-5-11/h5-7H,2-4,9-10H2,1H3
InChIKeyORKGGZDLEAUWMP-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.40
Rot. Bonds6

About 4,6-diamino-5-oxooctanal

4,6-diamino-5-oxooctanal (PubChem CID 87141094) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4,6-diamino-5-oxooctanal.

Molecular Properties

Compound Name4,6-diamino-5-oxooctanal
PubChem CID87141094
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name4,6-diamino-5-oxooctanal
SMILESCCC(N)C(=O)C(N)CCC=O
InChIInChI=1S/C8H16N2O2/c1-2-6(9)8(12)7(10)4-3-5-11/h5-7H,2-4,9-10H2,1H3
InChIKeyORKGGZDLEAUWMP-UHFFFAOYSA-N
XLogP-0.40
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-diamino-5-oxooctanal?
The IUPAC name of 4,6-diamino-5-oxooctanal (CID 87141094) is 4,6-diamino-5-oxooctanal.
What is the SMILES notation for 4,6-diamino-5-oxooctanal?
The canonical SMILES for 4,6-diamino-5-oxooctanal is CCC(N)C(=O)C(N)CCC=O.
What is the InChIKey of 4,6-diamino-5-oxooctanal?
The InChIKey is ORKGGZDLEAUWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-2-6(9)8(12)7(10)4-3-5-11/h5-7H,2-4,9-10H2,1H3.
What are the key properties of 4,6-diamino-5-oxooctanal?
4,6-diamino-5-oxooctanal has a molecular weight of 172.23 g/mol, XLogP of -0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diamino-5-oxooctanal is sourced from PubChem (CID 87141094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).