(4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one

C13H17NO — CID 146636959

IUPAC(4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one
SMILESC=CC(=O)C(=C/C=C/C)/C(C)=N/C(=C)C
InChIInChI=1S/C13H17NO/c1-6-8-9-12(13(15)7-2)11(5)14-10(3)4/h6-9H,2-3H2,1,4-5H3/b8-6+,12-9+,14-11+
InChIKeyGYWUSICSNGPLIU-SANJMHPDSA-N
MW203.28 g/mol
LogP3.24
Rot. Bonds5

About (4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one

(4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one (PubChem CID 146636959) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one.

Molecular Properties

Compound Name(4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one
PubChem CID146636959
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one
SMILESC=CC(=O)C(=C/C=C/C)/C(C)=N/C(=C)C
InChIInChI=1S/C13H17NO/c1-6-8-9-12(13(15)7-2)11(5)14-10(3)4/h6-9H,2-3H2,1,4-5H3/b8-6+,12-9+,14-11+
InChIKeyGYWUSICSNGPLIU-SANJMHPDSA-N
XLogP3.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.24
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 (4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one?
The IUPAC name of (4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one (CID 146636959) is (4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one.
What is the SMILES notation for (4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one?
The canonical SMILES for (4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one is C=CC(=O)C(=C/C=C/C)/C(C)=N/C(=C)C.
What is the InChIKey of (4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one?
The InChIKey is GYWUSICSNGPLIU-SANJMHPDSA-N. The full InChI is InChI=1S/C13H17NO/c1-6-8-9-12(13(15)7-2)11(5)14-10(3)4/h6-9H,2-3H2,1,4-5H3/b8-6+,12-9+,14-11+.
What are the key properties of (4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one?
(4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one has a molecular weight of 203.28 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one is sourced from PubChem (CID 146636959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).