(5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one

C13H19NO2 — CID 171623358

IUPAC(5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one
SMILESCC(=O)CC/C=C/C(C)=C\N=C(/C)C(C)=O
InChIInChI=1S/C13H19NO2/c1-10(7-5-6-8-11(2)15)9-14-12(3)13(4)16/h5,7,9H,6,8H2,1-4H3/b7-5+,10-9-,14-12+
InChIKeyUAGLQHQPAUUUEB-YWXNVOLGSA-N
MW221.30 g/mol
LogP2.87
Rot. Bonds6

About (5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one

(5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one (PubChem CID 171623358) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one.

Molecular Properties

Compound Name(5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one
PubChem CID171623358
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one
SMILESCC(=O)CC/C=C/C(C)=C\N=C(/C)C(C)=O
InChIInChI=1S/C13H19NO2/c1-10(7-5-6-8-11(2)15)9-14-12(3)13(4)16/h5,7,9H,6,8H2,1-4H3/b7-5+,10-9-,14-12+
InChIKeyUAGLQHQPAUUUEB-YWXNVOLGSA-N
XLogP2.87
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(3-methyl-4H-pyridin-4-id-2-yl)ethanone;yttrium
CID 59105231
(3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one
CID 88904062
(E)-4-[(Z)-but-1-enyl]iminohept-5-en-3-one
CID 89298368
(3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one
CID 118479685
(E)-7-(5-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)-3-methylidenehept-6-ene-2,4-dione
CID 123681261
(5E)-8-methyl-3-[(E)-4-oxopent-1-enyl]iminonona-5,8-diene-2,4-dione
CID 123922416
(5E,7E,8Z)-7-[(ethylideneamino)methylidene]deca-5,8-dien-2-one
CID 126710965
1-(4-Methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)ethanone
CID 129090686
5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one
CID 129090702
3-Ethenylimino-5-methylhex-4-en-2-one
CID 129090965
1-[(3E)-4-[(E)-oct-1-enyl]-1-azacycloocta-1,3,6,7-tetraen-2-yl]ethanone
CID 129091110
(4Z)-3-ethenyliminohepta-4,6-dien-2-one
CID 137469965

Frequently Asked Questions

What is the IUPAC name of (5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one?
The IUPAC name of (5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one (CID 171623358) is (5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one.
What is the SMILES notation for (5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one?
The canonical SMILES for (5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one is CC(=O)CC/C=C/C(C)=C\N=C(/C)C(C)=O.
What is the InChIKey of (5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one?
The InChIKey is UAGLQHQPAUUUEB-YWXNVOLGSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(7-5-6-8-11(2)15)9-14-12(3)13(4)16/h5,7,9H,6,8H2,1-4H3/b7-5+,10-9-,14-12+.
What are the key properties of (5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one?
(5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one has a molecular weight of 221.30 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z)-7-methyl-8-(3-oxobutan-2-ylideneamino)octa-5,7-dien-2-one is sourced from PubChem (CID 171623358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).