1-(methylamino)hex-5-en-2-one

C7H13NO — CID 116553717

IUPAC1-(methylamino)hex-5-en-2-one
SMILESC=CCCC(=O)CNC
InChIInChI=1S/C7H13NO/c1-3-4-5-7(9)6-8-2/h3,8H,1,4-6H2,2H3
InChIKeyGMRGRVRVDHWELN-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.74
Rot. Bonds5

About 1-(methylamino)hex-5-en-2-one

1-(methylamino)hex-5-en-2-one (PubChem CID 116553717) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-(methylamino)hex-5-en-2-one.

Molecular Properties

Compound Name1-(methylamino)hex-5-en-2-one
PubChem CID116553717
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1-(methylamino)hex-5-en-2-one
SMILESC=CCCC(=O)CNC
InChIInChI=1S/C7H13NO/c1-3-4-5-7(9)6-8-2/h3,8H,1,4-6H2,2H3
InChIKeyGMRGRVRVDHWELN-UHFFFAOYSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)hex-5-en-2-one?
The IUPAC name of 1-(methylamino)hex-5-en-2-one (CID 116553717) is 1-(methylamino)hex-5-en-2-one.
What is the SMILES notation for 1-(methylamino)hex-5-en-2-one?
The canonical SMILES for 1-(methylamino)hex-5-en-2-one is C=CCCC(=O)CNC.
What is the InChIKey of 1-(methylamino)hex-5-en-2-one?
The InChIKey is GMRGRVRVDHWELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-4-5-7(9)6-8-2/h3,8H,1,4-6H2,2H3.
What are the key properties of 1-(methylamino)hex-5-en-2-one?
1-(methylamino)hex-5-en-2-one has a molecular weight of 127.19 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)hex-5-en-2-one is sourced from PubChem (CID 116553717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).