4-(methylamino)-5-oxohexanal

C7H13NO2 — CID 59912532

IUPAC4-(methylamino)-5-oxohexanal
SMILESCNC(CCC=O)C(C)=O
InChIInChI=1S/C7H13NO2/c1-6(10)7(8-2)4-3-5-9/h5,7-8H,3-4H2,1-2H3
InChIKeyGYMQKPUBUBKTTL-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.14
Rot. Bonds5

About 4-(methylamino)-5-oxohexanal

4-(methylamino)-5-oxohexanal (PubChem CID 59912532) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 4-(methylamino)-5-oxohexanal.

Molecular Properties

Compound Name4-(methylamino)-5-oxohexanal
PubChem CID59912532
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name4-(methylamino)-5-oxohexanal
SMILESCNC(CCC=O)C(C)=O
InChIInChI=1S/C7H13NO2/c1-6(10)7(8-2)4-3-5-9/h5,7-8H,3-4H2,1-2H3
InChIKeyGYMQKPUBUBKTTL-UHFFFAOYSA-N
XLogP0.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.14
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-(methylamino)-5-oxohexanal?
The IUPAC name of 4-(methylamino)-5-oxohexanal (CID 59912532) is 4-(methylamino)-5-oxohexanal.
What is the SMILES notation for 4-(methylamino)-5-oxohexanal?
The canonical SMILES for 4-(methylamino)-5-oxohexanal is CNC(CCC=O)C(C)=O.
What is the InChIKey of 4-(methylamino)-5-oxohexanal?
The InChIKey is GYMQKPUBUBKTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-6(10)7(8-2)4-3-5-9/h5,7-8H,3-4H2,1-2H3.
What are the key properties of 4-(methylamino)-5-oxohexanal?
4-(methylamino)-5-oxohexanal has a molecular weight of 143.19 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-5-oxohexanal is sourced from PubChem (CID 59912532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).