(E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one

C12H19NO — CID 155206658

IUPAC(E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one
SMILESC/C=C\N=C(/C/C=C/C(C)=O)C(C)C
InChIInChI=1S/C12H19NO/c1-5-9-13-12(10(2)3)8-6-7-11(4)14/h5-7,9-10H,8H2,1-4H3/b7-6+,9-5-,13-12+
InChIKeyIFXBFGZPQYXWCB-ZQNOYMDUSA-N
MW193.29 g/mol
LogP3.15
Rot. Bonds5

About (E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one

(E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one (PubChem CID 155206658) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one.

Molecular Properties

Compound Name(E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one
PubChem CID155206658
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one
SMILESC/C=C\N=C(/C/C=C/C(C)=O)C(C)C
InChIInChI=1S/C12H19NO/c1-5-9-13-12(10(2)3)8-6-7-11(4)14/h5-7,9-10H,8H2,1-4H3/b7-6+,9-5-,13-12+
InChIKeyIFXBFGZPQYXWCB-ZQNOYMDUSA-N
XLogP3.15
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.15
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'}

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Related Compounds

(2E,6E)-9-methyl-4,5-dihydroazonin-8-one
CID 142401863
(E,4E)-6-[N-[(Z)-but-1-enyl]-C-methylcarbonimidoyl]-7-methyl-4-prop-2-enylidenenon-5-en-3-one
CID 145355717
(E)-4-methyl-1-(3H-pyrrol-2-yl)pent-1-en-3-one
CID 157868325

Frequently Asked Questions

What is the IUPAC name of (E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one?
The IUPAC name of (E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one (CID 155206658) is (E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one.
What is the SMILES notation for (E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one?
The canonical SMILES for (E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one is C/C=C\N=C(/C/C=C/C(C)=O)C(C)C.
What is the InChIKey of (E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one?
The InChIKey is IFXBFGZPQYXWCB-ZQNOYMDUSA-N. The full InChI is InChI=1S/C12H19NO/c1-5-9-13-12(10(2)3)8-6-7-11(4)14/h5-7,9-10H,8H2,1-4H3/b7-6+,9-5-,13-12+.
What are the key properties of (E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one?
(E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one has a molecular weight of 193.29 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-methyl-6-[(Z)-prop-1-enyl]iminooct-3-en-2-one is sourced from PubChem (CID 155206658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).