1-(methylamino)hept-6-en-2-one

C8H15NO — CID 116553786

IUPAC1-(methylamino)hept-6-en-2-one
SMILESC=CCCCC(=O)CNC
InChIInChI=1S/C8H15NO/c1-3-4-5-6-8(10)7-9-2/h3,9H,1,4-7H2,2H3
InChIKeyPBTLLKLKUUMZLU-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.13
Rot. Bonds6

About 1-(methylamino)hept-6-en-2-one

1-(methylamino)hept-6-en-2-one (PubChem CID 116553786) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 1-(methylamino)hept-6-en-2-one.

Molecular Properties

Compound Name1-(methylamino)hept-6-en-2-one
PubChem CID116553786
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name1-(methylamino)hept-6-en-2-one
SMILESC=CCCCC(=O)CNC
InChIInChI=1S/C8H15NO/c1-3-4-5-6-8(10)7-9-2/h3,9H,1,4-7H2,2H3
InChIKeyPBTLLKLKUUMZLU-UHFFFAOYSA-N
XLogP1.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)hept-6-en-2-one?
The IUPAC name of 1-(methylamino)hept-6-en-2-one (CID 116553786) is 1-(methylamino)hept-6-en-2-one.
What is the SMILES notation for 1-(methylamino)hept-6-en-2-one?
The canonical SMILES for 1-(methylamino)hept-6-en-2-one is C=CCCCC(=O)CNC.
What is the InChIKey of 1-(methylamino)hept-6-en-2-one?
The InChIKey is PBTLLKLKUUMZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-3-4-5-6-8(10)7-9-2/h3,9H,1,4-7H2,2H3.
What are the key properties of 1-(methylamino)hept-6-en-2-one?
1-(methylamino)hept-6-en-2-one has a molecular weight of 141.21 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)hept-6-en-2-one is sourced from PubChem (CID 116553786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).