4-(methylamino)hex-5-en-3-one

C7H13NO — CID 58364260

IUPAC4-(methylamino)hex-5-en-3-one
SMILESC=CC(NC)C(=O)CC
InChIInChI=1S/C7H13NO/c1-4-6(8-3)7(9)5-2/h4,6,8H,1,5H2,2-3H3
InChIKeyIZWAULBGBRVFCL-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.74
Rot. Bonds4

About 4-(methylamino)hex-5-en-3-one

4-(methylamino)hex-5-en-3-one (PubChem CID 58364260) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 4-(methylamino)hex-5-en-3-one.

Molecular Properties

Compound Name4-(methylamino)hex-5-en-3-one
PubChem CID58364260
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name4-(methylamino)hex-5-en-3-one
SMILESC=CC(NC)C(=O)CC
InChIInChI=1S/C7H13NO/c1-4-6(8-3)7(9)5-2/h4,6,8H,1,5H2,2-3H3
InChIKeyIZWAULBGBRVFCL-UHFFFAOYSA-N
XLogP0.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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 4-(methylamino)hex-5-en-3-one?
The IUPAC name of 4-(methylamino)hex-5-en-3-one (CID 58364260) is 4-(methylamino)hex-5-en-3-one.
What is the SMILES notation for 4-(methylamino)hex-5-en-3-one?
The canonical SMILES for 4-(methylamino)hex-5-en-3-one is C=CC(NC)C(=O)CC.
What is the InChIKey of 4-(methylamino)hex-5-en-3-one?
The InChIKey is IZWAULBGBRVFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-6(8-3)7(9)5-2/h4,6,8H,1,5H2,2-3H3.
What are the key properties of 4-(methylamino)hex-5-en-3-one?
4-(methylamino)hex-5-en-3-one has a molecular weight of 127.19 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)hex-5-en-3-one is sourced from PubChem (CID 58364260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).