(E)-3-ethenyl-5-(methylamino)pent-3-en-2-one

C8H13NO — CID 143379688

IUPAC(E)-3-ethenyl-5-(methylamino)pent-3-en-2-one
SMILESC=C/C(=C\CNC)C(C)=O
InChIInChI=1S/C8H13NO/c1-4-8(7(2)10)5-6-9-3/h4-5,9H,1,6H2,2-3H3/b8-5+
InChIKeyXKMHBAALPAVPLW-VMPITWQZSA-N
MW139.20 g/mol
LogP0.91
Rot. Bonds4

About (E)-3-ethenyl-5-(methylamino)pent-3-en-2-one

(E)-3-ethenyl-5-(methylamino)pent-3-en-2-one (PubChem CID 143379688) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-3-ethenyl-5-(methylamino)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-ethenyl-5-(methylamino)pent-3-en-2-one
PubChem CID143379688
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E)-3-ethenyl-5-(methylamino)pent-3-en-2-one
SMILESC=C/C(=C\CNC)C(C)=O
InChIInChI=1S/C8H13NO/c1-4-8(7(2)10)5-6-9-3/h4-5,9H,1,6H2,2-3H3/b8-5+
InChIKeyXKMHBAALPAVPLW-VMPITWQZSA-N
XLogP0.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-ethenylnon-3-en-2-one
CID 24976667
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
N,3-dimethylbut-2-en-1-amine
CID 12688299
N-methylprop-2-en-1-amine;prop-2-enamide
CID 175303196
(3E,5Z)-3-ethenylocta-3,5,7-trien-2-one
CID 129142506
(3E)-3-(methoxymethylidene)pent-4-en-2-one
CID 71507795
N,3-dimethylbut-2-en-1-amine;hydrochloride
CID 155386233
ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one
CID 169155574
N-methylethanamine;prop-2-enoic acid
CID 87363958
(E)-3-ethenyl-5-ethyliminopent-3-en-2-one
CID 89374290
(3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one
CID 89136011
(2E)-2-ethenyl-N,4-dimethylpenta-2,4-dienamide
CID 142527860

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethenyl-5-(methylamino)pent-3-en-2-one?
The IUPAC name of (E)-3-ethenyl-5-(methylamino)pent-3-en-2-one (CID 143379688) is (E)-3-ethenyl-5-(methylamino)pent-3-en-2-one.
What is the SMILES notation for (E)-3-ethenyl-5-(methylamino)pent-3-en-2-one?
The canonical SMILES for (E)-3-ethenyl-5-(methylamino)pent-3-en-2-one is C=C/C(=C\CNC)C(C)=O.
What is the InChIKey of (E)-3-ethenyl-5-(methylamino)pent-3-en-2-one?
The InChIKey is XKMHBAALPAVPLW-VMPITWQZSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-8(7(2)10)5-6-9-3/h4-5,9H,1,6H2,2-3H3/b8-5+.
What are the key properties of (E)-3-ethenyl-5-(methylamino)pent-3-en-2-one?
(E)-3-ethenyl-5-(methylamino)pent-3-en-2-one has a molecular weight of 139.20 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethenyl-5-(methylamino)pent-3-en-2-one is sourced from PubChem (CID 143379688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).