5-methyl-3-methyliminohex-4-en-2-one

C8H13NO — CID 123878016

IUPAC5-methyl-3-methyliminohex-4-en-2-one
SMILESC/N=C(\C=C(C)C)C(C)=O
InChIInChI=1S/C8H13NO/c1-6(2)5-8(9-4)7(3)10/h5H,1-4H3/b9-8+
InChIKeyXKKGGOOKCQTLLG-CMDGGOBGSA-N
MW139.20 g/mol
LogP1.61
Rot. Bonds2

About 5-methyl-3-methyliminohex-4-en-2-one

5-methyl-3-methyliminohex-4-en-2-one (PubChem CID 123878016) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 5-methyl-3-methyliminohex-4-en-2-one.

Molecular Properties

Compound Name5-methyl-3-methyliminohex-4-en-2-one
PubChem CID123878016
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name5-methyl-3-methyliminohex-4-en-2-one
SMILESC/N=C(\C=C(C)C)C(C)=O
InChIInChI=1S/C8H13NO/c1-6(2)5-8(9-4)7(3)10/h5H,1-4H3/b9-8+
InChIKeyXKKGGOOKCQTLLG-CMDGGOBGSA-N
XLogP1.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-methyl-3-methyliminohex-4-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Ethylimino-4-fluorohex-4-en-2-one
CID 123908334
2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
2,6-Dimethyl-4-methyliminocyclohexa-2,5-dien-1-one;yttrium
CID 58194049
1-(3-tert-butyl-2H-pyrrol-5-yl)ethanone
CID 58367514
1-(3-methyl-2H-pyrrol-5-yl)ethanone
CID 58966269
3-Methyl-5-methyliminohex-3-en-2-one
CID 59498255
1-(5-Methyl-2,3-dihydropyridin-6-yl)ethanone
CID 89073500
3-(2-Methylprop-1-enylimino)pent-4-en-2-one
CID 89349894
6-ethyl-5-methyl-3H-pyridin-2-one
CID 90455642
3-Imino-5-methylhex-4-en-2-one
CID 91062764
1-(5-Ethyl-2,3-dihydropyridin-6-yl)ethanone
CID 91357305
(Z)-3-methylidene-6-methyliminohept-4-en-2-one
CID 91407273

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-methyliminohex-4-en-2-one?
The IUPAC name of 5-methyl-3-methyliminohex-4-en-2-one (CID 123878016) is 5-methyl-3-methyliminohex-4-en-2-one.
What is the SMILES notation for 5-methyl-3-methyliminohex-4-en-2-one?
The canonical SMILES for 5-methyl-3-methyliminohex-4-en-2-one is C/N=C(\C=C(C)C)C(C)=O.
What is the InChIKey of 5-methyl-3-methyliminohex-4-en-2-one?
The InChIKey is XKKGGOOKCQTLLG-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H13NO/c1-6(2)5-8(9-4)7(3)10/h5H,1-4H3/b9-8+.
What are the key properties of 5-methyl-3-methyliminohex-4-en-2-one?
5-methyl-3-methyliminohex-4-en-2-one has a molecular weight of 139.20 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-methyliminohex-4-en-2-one is sourced from PubChem (CID 123878016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).