5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one

C12H20N2O — CID 123159502

IUPAC5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one
SMILESCC/N=C(\C=C(C)C)C(=O)/C(CC)=N/C
InChIInChI=1S/C12H20N2O/c1-6-10(13-5)12(15)11(14-7-2)8-9(3)4/h8H,6-7H2,1-5H3/b13-10+,14-11+
InChIKeyZXTJZMZWFQTIOF-IFQMDVHZSA-N
MW208.30 g/mol
LogP2.46
Rot. Bonds5

About 5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one

5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one (PubChem CID 123159502) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one.

Molecular Properties

Compound Name5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one
PubChem CID123159502
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one
SMILESCC/N=C(\C=C(C)C)C(=O)/C(CC)=N/C
InChIInChI=1S/C12H20N2O/c1-6-10(13-5)12(15)11(14-7-2)8-9(3)4/h8H,6-7H2,1-5H3/b13-10+,14-11+
InChIKeyZXTJZMZWFQTIOF-IFQMDVHZSA-N
XLogP2.46
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.46
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'}

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Related Compounds

1-(5-Methyl-2,3-dihydropyridin-6-yl)ethanone
CID 89073500
1-(5-Ethyl-2,3-dihydropyridin-6-yl)ethanone
CID 91357305
(Z)-5-ethylimino-3-methylhept-2-en-4-one
CID 91558890
(Z)-3-methyl-5-methyliminohept-2-en-4-one
CID 91610518
1-(5-Prop-1-en-2-yl-2,3-dihydropyridin-6-yl)ethanone
CID 123478166
5-Methyl-3-methyliminohex-4-en-2-one
CID 123878016
(E)-4,7,7-trimethyl-6-methyliminooct-4-en-2-one
CID 126727862
(6E)-7,9,11-trimethyl-5-methyliminododeca-6,10-dien-4-one
CID 129066203
5-methyl-3-[(E)-pent-1-enyl]iminohex-4-en-2-one
CID 129090702
7-Methyl-5-propan-2-yliminooct-6-en-3-one
CID 130433853
4-(2,3-Dihydropyridin-6-yl)butan-2-one
CID 134570591
(E)-4-methyl-6-methyliminohept-4-en-2-one
CID 141974055

Frequently Asked Questions

What is the IUPAC name of 5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one?
The IUPAC name of 5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one (CID 123159502) is 5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one.
What is the SMILES notation for 5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one?
The canonical SMILES for 5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one is CC/N=C(\C=C(C)C)C(=O)/C(CC)=N/C.
What is the InChIKey of 5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one?
The InChIKey is ZXTJZMZWFQTIOF-IFQMDVHZSA-N. The full InChI is InChI=1S/C12H20N2O/c1-6-10(13-5)12(15)11(14-7-2)8-9(3)4/h8H,6-7H2,1-5H3/b13-10+,14-11+.
What are the key properties of 5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one?
5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one has a molecular weight of 208.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylimino-7-methyl-3-methyliminooct-6-en-4-one is sourced from PubChem (CID 123159502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).