N-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide

C10H15NO2 — CID 156751161

IUPACN-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H](C=O)C/C(C)=C/C
InChIInChI=1S/C10H15NO2/c1-4-8(3)6-9(7-12)11-10(13)5-2/h4-5,7,9H,2,6H2,1,3H3,(H,11,13)/b8-4+/t9-/m0/s1
InChIKeyQKAFEWKFDWISPE-SGDMMICCSA-N
MW181.23 g/mol
LogP1.21
Rot. Bonds5

About N-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide

N-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide (PubChem CID 156751161) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is N-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide
PubChem CID156751161
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC NameN-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H](C=O)C/C(C)=C/C
InChIInChI=1S/C10H15NO2/c1-4-8(3)6-9(7-12)11-10(13)5-2/h4-5,7,9H,2,6H2,1,3H3,(H,11,13)/b8-4+/t9-/m0/s1
InChIKeyQKAFEWKFDWISPE-SGDMMICCSA-N
XLogP1.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium N-propan-2-ylprop-2-enamide
CID 19004870
sodium;hydride;N-propan-2-ylprop-2-enamide
CID 173347226
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905
N-formylprop-2-enamide;bis(propan-2-one)
CID 22614021
N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 129044406
methyl 3-(prop-2-enoylamino)butanoate
CID 139498956
N-(2,4-dioxohexan-3-yl)prop-2-enamide
CID 139752538
methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride
CID 154611699
methanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide
CID 143137102
N-(1-aminopropan-2-yl)prop-2-enamide;hydrobromide
CID 175039134
N-(1,2-dihydroxybutyl)prop-2-enamide
CID 174879831
N-[(2S)-1-oxobutan-2-yl]acetamide
CID 55299338

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide?
The IUPAC name of N-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide (CID 156751161) is N-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide?
The canonical SMILES for N-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide is C=CC(=O)N[C@H](C=O)C/C(C)=C/C.
What is the InChIKey of N-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide?
The InChIKey is QKAFEWKFDWISPE-SGDMMICCSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-8(3)6-9(7-12)11-10(13)5-2/h4-5,7,9H,2,6H2,1,3H3,(H,11,13)/b8-4+/t9-/m0/s1.
What are the key properties of N-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide?
N-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide has a molecular weight of 181.23 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-methyl-1-oxohex-4-en-2-yl]prop-2-enamide is sourced from PubChem (CID 156751161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).