(E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one

C10H15NO2 — CID 123163732

IUPAC(E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one
SMILESC=C(/C=C(OC)\C(C)=N\C)C(C)=O
InChIInChI=1S/C10H15NO2/c1-7(9(3)12)6-10(13-5)8(2)11-4/h6H,1H2,2-5H3/b10-6+,11-8+
InChIKeyZRJSTKHYYVLXQS-NSJFVGFPSA-N
MW181.23 g/mol
LogP1.75
Rot. Bonds4

About (E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one

(E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one (PubChem CID 123163732) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one.

Molecular Properties

Compound Name(E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one
PubChem CID123163732
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one
SMILESC=C(/C=C(OC)\C(C)=N\C)C(C)=O
InChIInChI=1S/C10H15NO2/c1-7(9(3)12)6-10(13-5)8(2)11-4/h6H,1H2,2-5H3/b10-6+,11-8+
InChIKeyZRJSTKHYYVLXQS-NSJFVGFPSA-N
XLogP1.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-methylidene-6-methyliminohept-4-en-2-one
CID 91407273
(E)-5-methoxy-3-methylidene-6-methyliminooct-4-en-2-one
CID 124032419
(E)-3-ethenyl-5-methyliminohex-3-en-2-one
CID 177053628

Frequently Asked Questions

What is the IUPAC name of (E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one?
The IUPAC name of (E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one (CID 123163732) is (E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one.
What is the SMILES notation for (E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one?
The canonical SMILES for (E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one is C=C(/C=C(OC)\C(C)=N\C)C(C)=O.
What is the InChIKey of (E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one?
The InChIKey is ZRJSTKHYYVLXQS-NSJFVGFPSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7(9(3)12)6-10(13-5)8(2)11-4/h6H,1H2,2-5H3/b10-6+,11-8+.
What are the key properties of (E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one?
(E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one has a molecular weight of 181.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-3-methylidene-6-methyliminohept-4-en-2-one is sourced from PubChem (CID 123163732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).