3-(methyliminomethyl)hex-3-en-2-one

C8H13NO — CID 91071380

IUPAC3-(methyliminomethyl)hex-3-en-2-one
SMILESCCC=C(/C=N/C)C(C)=O
InChIInChI=1S/C8H13NO/c1-4-5-8(6-9-3)7(2)10/h5-6H,4H2,1-3H3/b8-5?,9-6+
InChIKeyQGHKCGZBPBYXMO-QTQRZSEBSA-N
MW139.20 g/mol
LogP1.61
Rot. Bonds3

About 3-(methyliminomethyl)hex-3-en-2-one

3-(methyliminomethyl)hex-3-en-2-one (PubChem CID 91071380) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-(methyliminomethyl)hex-3-en-2-one.

Molecular Properties

Compound Name3-(methyliminomethyl)hex-3-en-2-one
PubChem CID91071380
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-(methyliminomethyl)hex-3-en-2-one
SMILESCCC=C(/C=N/C)C(C)=O
InChIInChI=1S/C8H13NO/c1-4-5-8(6-9-3)7(2)10/h5-6H,4H2,1-3H3/b8-5?,9-6+
InChIKeyQGHKCGZBPBYXMO-QTQRZSEBSA-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)-1-diazo-3-methylpent-3-en-2-one
CID 101766693
(E)-3-(2,2,2-trifluoroethyliminomethyl)hex-3-en-2-one
CID 143691532
4-methyl-2H-pyridin-3-one
CID 18699033
1-(2,5-Dihydropyridin-3-yl)ethanone
CID 53747169
5-ethyl-2H-pyridin-3-one
CID 57672213
2,2-dimethyl-1-(2H-pyrrol-4-yl)propan-1-one
CID 59147992
5-tert-butyl-2H-pyridin-3-one
CID 59212605
3-Methyl-5-methyliminohex-3-en-2-one
CID 59498255
5-methyl-2H-pyridin-3-one
CID 59855778
(Z)-3-methylidene-6-methyliminohex-4-en-2-one
CID 88267081
(Z)-1-methyliminopent-3-en-2-one
CID 89246696
(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
CID 89374290

Frequently Asked Questions

What is the IUPAC name of 3-(methyliminomethyl)hex-3-en-2-one?
The IUPAC name of 3-(methyliminomethyl)hex-3-en-2-one (CID 91071380) is 3-(methyliminomethyl)hex-3-en-2-one.
What is the SMILES notation for 3-(methyliminomethyl)hex-3-en-2-one?
The canonical SMILES for 3-(methyliminomethyl)hex-3-en-2-one is CCC=C(/C=N/C)C(C)=O.
What is the InChIKey of 3-(methyliminomethyl)hex-3-en-2-one?
The InChIKey is QGHKCGZBPBYXMO-QTQRZSEBSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-5-8(6-9-3)7(2)10/h5-6H,4H2,1-3H3/b8-5?,9-6+.
What are the key properties of 3-(methyliminomethyl)hex-3-en-2-one?
3-(methyliminomethyl)hex-3-en-2-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 3-(methyliminomethyl)hex-3-en-2-one is sourced from PubChem (CID 91071380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).