(E)-6-(methylideneamino)hex-4-en-3-one

C7H11NO — CID 88880955

IUPAC(E)-6-(methylideneamino)hex-4-en-3-one
SMILESC=NC/C=C/C(=O)CC
InChIInChI=1S/C7H11NO/c1-3-7(9)5-4-6-8-2/h4-5H,2-3,6H2,1H3/b5-4+
InChIKeyXPXWOIPKFUYCPH-SNAWJCMRSA-N
MW125.17 g/mol
LogP1.22
Rot. Bonds4

About (E)-6-(methylideneamino)hex-4-en-3-one

(E)-6-(methylideneamino)hex-4-en-3-one (PubChem CID 88880955) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (E)-6-(methylideneamino)hex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-(methylideneamino)hex-4-en-3-one
PubChem CID88880955
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(E)-6-(methylideneamino)hex-4-en-3-one
SMILESC=NC/C=C/C(=O)CC
InChIInChI=1S/C7H11NO/c1-3-7(9)5-4-6-8-2/h4-5H,2-3,6H2,1H3/b5-4+
InChIKeyXPXWOIPKFUYCPH-SNAWJCMRSA-N
XLogP1.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-6-(methylideneamino)hex-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-6-(methylideneamino)hex-4-en-3-one?
The IUPAC name of (E)-6-(methylideneamino)hex-4-en-3-one (CID 88880955) is (E)-6-(methylideneamino)hex-4-en-3-one.
What is the SMILES notation for (E)-6-(methylideneamino)hex-4-en-3-one?
The canonical SMILES for (E)-6-(methylideneamino)hex-4-en-3-one is C=NC/C=C/C(=O)CC.
What is the InChIKey of (E)-6-(methylideneamino)hex-4-en-3-one?
The InChIKey is XPXWOIPKFUYCPH-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-7(9)5-4-6-8-2/h4-5H,2-3,6H2,1H3/b5-4+.
What are the key properties of (E)-6-(methylideneamino)hex-4-en-3-one?
(E)-6-(methylideneamino)hex-4-en-3-one has a molecular weight of 125.17 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(methylideneamino)hex-4-en-3-one is sourced from PubChem (CID 88880955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).