(E)-4-(methyliminomethyl)hex-4-en-3-one

C8H13NO — CID 123280547

IUPAC(E)-4-(methyliminomethyl)hex-4-en-3-one
SMILESC/C=C(\C=N\C)C(=O)CC
InChIInChI=1S/C8H13NO/c1-4-7(6-9-3)8(10)5-2/h4,6H,5H2,1-3H3/b7-4+,9-6+
InChIKeyFXSBCRWPMPKTBW-KRHXFINASA-N
MW139.20 g/mol
LogP1.61
Rot. Bonds3

About (E)-4-(methyliminomethyl)hex-4-en-3-one

(E)-4-(methyliminomethyl)hex-4-en-3-one (PubChem CID 123280547) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-4-(methyliminomethyl)hex-4-en-3-one.

Molecular Properties

Compound Name(E)-4-(methyliminomethyl)hex-4-en-3-one
PubChem CID123280547
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E)-4-(methyliminomethyl)hex-4-en-3-one
SMILESC/C=C(\C=N\C)C(=O)CC
InChIInChI=1S/C8H13NO/c1-4-7(6-9-3)8(10)5-2/h4,6H,5H2,1-3H3/b7-4+,9-6+
InChIKeyFXSBCRWPMPKTBW-KRHXFINASA-N
XLogP1.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.61
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)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one
CID 143691532
2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
5-ethyl-2H-pyridin-3-one
CID 57672213
2,2-dimethyl-1-(2H-pyrrol-4-yl)propan-1-one
CID 59147992
1-(5,5-Dimethylpyrrol-3-yl)-2-methylpropan-1-one
CID 70256373
2-(Ethenyliminomethyl)cyclohexa-2,4-dien-1-one
CID 70593679
(Z)-4-(ethenyliminomethyl)-2-methylhex-4-en-3-one
CID 88236172
(Z)-3-methylidene-6-methyliminohex-4-en-2-one
CID 88267081
(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
CID 89374290
1-(4H-azepin-6-yl)ethanone
CID 89756976
1-(2-Methyl-2,3-dihydropyridin-5-yl)ethanone
CID 90048799
1-(2,3-Dihydropyridin-5-yl)ethanone
CID 90766949

Frequently Asked Questions

What is the IUPAC name of (E)-4-(methyliminomethyl)hex-4-en-3-one?
The IUPAC name of (E)-4-(methyliminomethyl)hex-4-en-3-one (CID 123280547) is (E)-4-(methyliminomethyl)hex-4-en-3-one.
What is the SMILES notation for (E)-4-(methyliminomethyl)hex-4-en-3-one?
The canonical SMILES for (E)-4-(methyliminomethyl)hex-4-en-3-one is C/C=C(\C=N\C)C(=O)CC.
What is the InChIKey of (E)-4-(methyliminomethyl)hex-4-en-3-one?
The InChIKey is FXSBCRWPMPKTBW-KRHXFINASA-N. The full InChI is InChI=1S/C8H13NO/c1-4-7(6-9-3)8(10)5-2/h4,6H,5H2,1-3H3/b7-4+,9-6+.
What are the key properties of (E)-4-(methyliminomethyl)hex-4-en-3-one?
(E)-4-(methyliminomethyl)hex-4-en-3-one has a molecular weight of 139.20 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(methyliminomethyl)hex-4-en-3-one is sourced from PubChem (CID 123280547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).