(E)-3-methanimidoyl-5-methylhept-3-en-2-one

C9H15NO — CID 123648292

IUPAC(E)-3-methanimidoyl-5-methylhept-3-en-2-one
SMILES[H]/N=C/C(=C\C(C)CC)C(C)=O
InChIInChI=1S/C9H15NO/c1-4-7(2)5-9(6-10)8(3)11/h5-7,10H,4H2,1-3H3/b9-5+,10-6+
InChIKeyPLLJUQOGIORXGW-NXZHAISVSA-N
MW153.22 g/mol
LogP2.20
Rot. Bonds4

About (E)-3-methanimidoyl-5-methylhept-3-en-2-one

(E)-3-methanimidoyl-5-methylhept-3-en-2-one (PubChem CID 123648292) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (E)-3-methanimidoyl-5-methylhept-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methanimidoyl-5-methylhept-3-en-2-one
PubChem CID123648292
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(E)-3-methanimidoyl-5-methylhept-3-en-2-one
SMILES[H]/N=C/C(=C\C(C)CC)C(C)=O
InChIInChI=1S/C9H15NO/c1-4-7(2)5-9(6-10)8(3)11/h5-7,10H,4H2,1-3H3/b9-5+,10-6+
InChIKeyPLLJUQOGIORXGW-NXZHAISVSA-N
XLogP2.20
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.20
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)-3-methanimidoyl-5-methylhept-3-en-2-one?
The IUPAC name of (E)-3-methanimidoyl-5-methylhept-3-en-2-one (CID 123648292) is (E)-3-methanimidoyl-5-methylhept-3-en-2-one.
What is the SMILES notation for (E)-3-methanimidoyl-5-methylhept-3-en-2-one?
The canonical SMILES for (E)-3-methanimidoyl-5-methylhept-3-en-2-one is [H]/N=C/C(=C\C(C)CC)C(C)=O.
What is the InChIKey of (E)-3-methanimidoyl-5-methylhept-3-en-2-one?
The InChIKey is PLLJUQOGIORXGW-NXZHAISVSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-7(2)5-9(6-10)8(3)11/h5-7,10H,4H2,1-3H3/b9-5+,10-6+.
What are the key properties of (E)-3-methanimidoyl-5-methylhept-3-en-2-one?
(E)-3-methanimidoyl-5-methylhept-3-en-2-one has a molecular weight of 153.22 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methanimidoyl-5-methylhept-3-en-2-one is sourced from PubChem (CID 123648292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).