(Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one

C9H13NO — CID 118964214

IUPAC(Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one
SMILESC/C=C(\C=C/C=N/C)C(C)=O
InChIInChI=1S/C9H13NO/c1-4-9(8(2)11)6-5-7-10-3/h4-7H,1-3H3/b6-5-,9-4+,10-7+
InChIKeyOMWSMEGPEUAMFM-KQIIPHGESA-N
MW151.21 g/mol
LogP1.78
Rot. Bonds3

About (Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one

(Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one (PubChem CID 118964214) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one.

Molecular Properties

Compound Name(Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one
PubChem CID118964214
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one
SMILESC/C=C(\C=C/C=N/C)C(C)=O
InChIInChI=1S/C9H13NO/c1-4-9(8(2)11)6-5-7-10-3/h4-7H,1-3H3/b6-5-,9-4+,10-7+
InChIKeyOMWSMEGPEUAMFM-KQIIPHGESA-N
XLogP1.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.78
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one?
The IUPAC name of (Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one (CID 118964214) is (Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one.
What is the SMILES notation for (Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one?
The canonical SMILES for (Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one is C/C=C(\C=C/C=N/C)C(C)=O.
What is the InChIKey of (Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one?
The InChIKey is OMWSMEGPEUAMFM-KQIIPHGESA-N. The full InChI is InChI=1S/C9H13NO/c1-4-9(8(2)11)6-5-7-10-3/h4-7H,1-3H3/b6-5-,9-4+,10-7+.
What are the key properties of (Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one?
(Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one has a molecular weight of 151.21 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one is sourced from PubChem (CID 118964214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).