(2S)-2-(methylamino)-5-oxohexanal

C7H13NO2 — CID 88943764

IUPAC(2S)-2-(methylamino)-5-oxohexanal
SMILESCN[C@H](C=O)CCC(C)=O
InChIInChI=1S/C7H13NO2/c1-6(10)3-4-7(5-9)8-2/h5,7-8H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyOKGGLIFEPZCSRG-ZETCQYMHSA-N
MW143.19 g/mol
LogP0.14
Rot. Bonds5

About (2S)-2-(methylamino)-5-oxohexanal

(2S)-2-(methylamino)-5-oxohexanal (PubChem CID 88943764) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (2S)-2-(methylamino)-5-oxohexanal.

Molecular Properties

Compound Name(2S)-2-(methylamino)-5-oxohexanal
PubChem CID88943764
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name(2S)-2-(methylamino)-5-oxohexanal
SMILESCN[C@H](C=O)CCC(C)=O
InChIInChI=1S/C7H13NO2/c1-6(10)3-4-7(5-9)8-2/h5,7-8H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyOKGGLIFEPZCSRG-ZETCQYMHSA-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 (2S)-2-(methylamino)-5-oxohexanal?
The IUPAC name of (2S)-2-(methylamino)-5-oxohexanal (CID 88943764) is (2S)-2-(methylamino)-5-oxohexanal.
What is the SMILES notation for (2S)-2-(methylamino)-5-oxohexanal?
The canonical SMILES for (2S)-2-(methylamino)-5-oxohexanal is CN[C@H](C=O)CCC(C)=O.
What is the InChIKey of (2S)-2-(methylamino)-5-oxohexanal?
The InChIKey is OKGGLIFEPZCSRG-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13NO2/c1-6(10)3-4-7(5-9)8-2/h5,7-8H,3-4H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-5-oxohexanal?
(2S)-2-(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 (2S)-2-(methylamino)-5-oxohexanal is sourced from PubChem (CID 88943764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).