(E)-4-methanimidoyl-2-methylhex-4-en-3-one

C8H13NO — CID 142471197

IUPAC(E)-4-methanimidoyl-2-methylhex-4-en-3-one
SMILES[H]/N=C/C(=C\C)C(=O)C(C)C
InChIInChI=1S/C8H13NO/c1-4-7(5-9)8(10)6(2)3/h4-6,9H,1-3H3/b7-4+,9-5+
InChIKeySMXYLKQJDHSXCX-XCIOYXGDSA-N
MW139.20 g/mol
LogP1.81
Rot. Bonds3

About (E)-4-methanimidoyl-2-methylhex-4-en-3-one

(E)-4-methanimidoyl-2-methylhex-4-en-3-one (PubChem CID 142471197) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-4-methanimidoyl-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-4-methanimidoyl-2-methylhex-4-en-3-one
PubChem CID142471197
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E)-4-methanimidoyl-2-methylhex-4-en-3-one
SMILES[H]/N=C/C(=C\C)C(=O)C(C)C
InChIInChI=1S/C8H13NO/c1-4-7(5-9)8(10)6(2)3/h4-6,9H,1-3H3/b7-4+,9-5+
InChIKeySMXYLKQJDHSXCX-XCIOYXGDSA-N
XLogP1.81
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-methanimidoyl-2-methylhex-4-en-3-one?
The IUPAC name of (E)-4-methanimidoyl-2-methylhex-4-en-3-one (CID 142471197) is (E)-4-methanimidoyl-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-4-methanimidoyl-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-4-methanimidoyl-2-methylhex-4-en-3-one is [H]/N=C/C(=C\C)C(=O)C(C)C.
What is the InChIKey of (E)-4-methanimidoyl-2-methylhex-4-en-3-one?
The InChIKey is SMXYLKQJDHSXCX-XCIOYXGDSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-7(5-9)8(10)6(2)3/h4-6,9H,1-3H3/b7-4+,9-5+.
What are the key properties of (E)-4-methanimidoyl-2-methylhex-4-en-3-one?
(E)-4-methanimidoyl-2-methylhex-4-en-3-one has a molecular weight of 139.20 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methanimidoyl-2-methylhex-4-en-3-one is sourced from PubChem (CID 142471197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).