(E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one

C10H17NO2 — CID 135746746

IUPAC(E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one
SMILES[H]/N=C/C(C(=O)C(C)C)=C(\O)C(C)C
InChIInChI=1S/C10H17NO2/c1-6(2)9(12)8(5-11)10(13)7(3)4/h5-7,11-12H,1-4H3/b9-8+,11-5+
InChIKeyKRWHDBACEUPNQF-SXGHKVHISA-N
MW183.25 g/mol
LogP2.33
Rot. Bonds4

About (E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one

(E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one (PubChem CID 135746746) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one.

Molecular Properties

Compound Name(E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one
PubChem CID135746746
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one
SMILES[H]/N=C/C(C(=O)C(C)C)=C(\O)C(C)C
InChIInChI=1S/C10H17NO2/c1-6(2)9(12)8(5-11)10(13)7(3)4/h5-7,11-12H,1-4H3/b9-8+,11-5+
InChIKeyKRWHDBACEUPNQF-SXGHKVHISA-N
XLogP2.33
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-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

Related Compounds

4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione
CID 173498344
(E)-3-hydroxy-2-methanimidoylbut-2-enoic acid
CID 135706819
(2S)-6-imino-2-methyl-5-oxohexanoic acid
CID 177044408
(E)-3,4-dimethyl-2-prop-1-en-2-ylpent-2-en-1-imine
CID 166998459
3-amino-1-iminobutan-2-one
CID 174343794
2-iminoacetic acid;hydrobromide
CID 175483406
2-iminoacetic acid;methane
CID 174572824
(Z)-2-methanimidoyl-3-(methylamino)-3-(2-methylpropoxy)prop-2-enoic acid
CID 143664817
1-iminohept-5-en-2-one
CID 123560377
2-hydroxy-4-imino-3-oxobutanoic acid
CID 154477495
(Z)-4,5-diamino-2-methylhex-4-en-3-one
CID 163437311
carbonic acid;2-methylpropane
CID 87262286

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one?
The IUPAC name of (E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one (CID 135746746) is (E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one.
What is the SMILES notation for (E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one?
The canonical SMILES for (E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one is [H]/N=C/C(C(=O)C(C)C)=C(\O)C(C)C.
What is the InChIKey of (E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one?
The InChIKey is KRWHDBACEUPNQF-SXGHKVHISA-N. The full InChI is InChI=1S/C10H17NO2/c1-6(2)9(12)8(5-11)10(13)7(3)4/h5-7,11-12H,1-4H3/b9-8+,11-5+.
What are the key properties of (E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one?
(E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one has a molecular weight of 183.25 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-4-methanimidoyl-2,6-dimethylhept-4-en-3-one is sourced from PubChem (CID 135746746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).