1-methylimino-4-propyloct-4-en-3-one

C12H21NO — CID 123567511

IUPAC1-methylimino-4-propyloct-4-en-3-one
SMILESCCCC=C(CCC)C(=O)C/C=N/C
InChIInChI=1S/C12H21NO/c1-4-6-8-11(7-5-2)12(14)9-10-13-3/h8,10H,4-7,9H2,1-3H3/b11-8?,13-10+
InChIKeyQJDWJBFCCRGYKH-WNZPBGDVSA-N
MW195.31 g/mol
LogP3.17
Rot. Bonds7

About 1-methylimino-4-propyloct-4-en-3-one

1-methylimino-4-propyloct-4-en-3-one (PubChem CID 123567511) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-methylimino-4-propyloct-4-en-3-one.

Molecular Properties

Compound Name1-methylimino-4-propyloct-4-en-3-one
PubChem CID123567511
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-methylimino-4-propyloct-4-en-3-one
SMILESCCCC=C(CCC)C(=O)C/C=N/C
InChIInChI=1S/C12H21NO/c1-4-6-8-11(7-5-2)12(14)9-10-13-3/h8,10H,4-7,9H2,1-3H3/b11-8?,13-10+
InChIKeyQJDWJBFCCRGYKH-WNZPBGDVSA-N
XLogP3.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.17
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

(E)-2-(ethylideneamino)undec-4-en-6-one
CID 88251975
3-[1-(Ethylideneamino)ethyl]-5-methylidenehept-2-en-4-one
CID 91491334
(Z)-5-ethylimino-3-methylhept-2-en-4-one
CID 91558890
(Z)-3-methyl-5-methyliminohept-2-en-4-one
CID 91610518
(E)-4-(methyliminomethyl)hex-4-en-3-one
CID 123280547
10-Imino-6-methyldec-5-en-4-one
CID 123802589
(E)-1-(2,3-dihydropyridin-5-yl)-4-ethenyloct-4-ene-1,3-dione
CID 134274359
N-methylbutan-1-imine;(Z)-5-methylidenenon-3-en-2-one
CID 142048323
Ethane;2-methanimidoylcyclohex-2-en-1-one
CID 144801259
(E)-4-ethyl-6-methyliminohex-4-en-2-one
CID 145332475
(E)-3-(methyliminomethyl)oct-2-en-4-one
CID 156480019
(E)-3-(methyliminomethyl)hept-2-en-4-one
CID 156480034

Frequently Asked Questions

What is the IUPAC name of 1-methylimino-4-propyloct-4-en-3-one?
The IUPAC name of 1-methylimino-4-propyloct-4-en-3-one (CID 123567511) is 1-methylimino-4-propyloct-4-en-3-one.
What is the SMILES notation for 1-methylimino-4-propyloct-4-en-3-one?
The canonical SMILES for 1-methylimino-4-propyloct-4-en-3-one is CCCC=C(CCC)C(=O)C/C=N/C.
What is the InChIKey of 1-methylimino-4-propyloct-4-en-3-one?
The InChIKey is QJDWJBFCCRGYKH-WNZPBGDVSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-6-8-11(7-5-2)12(14)9-10-13-3/h8,10H,4-7,9H2,1-3H3/b11-8?,13-10+.
What are the key properties of 1-methylimino-4-propyloct-4-en-3-one?
1-methylimino-4-propyloct-4-en-3-one has a molecular weight of 195.31 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylimino-4-propyloct-4-en-3-one is sourced from PubChem (CID 123567511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).