N-[(3S)-2-oxohex-5-en-3-yl]propanamide

C9H15NO2 — CID 89024810

IUPACN-[(3S)-2-oxohex-5-en-3-yl]propanamide
SMILESC=CC[C@H](NC(=O)CC)C(C)=O
InChIInChI=1S/C9H15NO2/c1-4-6-8(7(3)11)10-9(12)5-2/h4,8H,1,5-6H2,2-3H3,(H,10,12)/t8-/m0/s1
InChIKeyCHHPYOINDWOWEJ-QMMMGPOBSA-N
MW169.22 g/mol
LogP1.05
Rot. Bonds5

About N-[(3S)-2-oxohex-5-en-3-yl]propanamide

N-[(3S)-2-oxohex-5-en-3-yl]propanamide (PubChem CID 89024810) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is N-[(3S)-2-oxohex-5-en-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3S)-2-oxohex-5-en-3-yl]propanamide
PubChem CID89024810
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC NameN-[(3S)-2-oxohex-5-en-3-yl]propanamide
SMILESC=CC[C@H](NC(=O)CC)C(C)=O
InChIInChI=1S/C9H15NO2/c1-4-6-8(7(3)11)10-9(12)5-2/h4,8H,1,5-6H2,2-3H3,(H,10,12)/t8-/m0/s1
InChIKeyCHHPYOINDWOWEJ-QMMMGPOBSA-N
XLogP1.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Acetamidopent-4-enamide
CID 23273486
Acetamide, N-(2-oxo-5-hexenyl)-
CID 533893
N-propan-2-ylpent-4-enamide
CID 53840513
2-Acetamidopent-4-enoylazanium
CID 163668073
N-(1,1,1-trifluoro-2-oxohex-5-en-3-yl)acetamide
CID 88342325
N-(5-methylidene-2-oxohept-6-en-3-yl)acetamide
CID 138967080
N-(1-oxopent-4-en-2-yl)acetamide
CID 21484707
N-(1-Acetyl-but-3-enyl)-isobutyramide
CID 21949598
2,2-Dimethyl-N-(1-propionyl-but-3-enyl)-propionamide
CID 21949646
N-(1-oxopent-4-en-2-yl)propanamide
CID 22667919
N-methyl-2-(propanoylamino)pent-4-enamide
CID 22926605
3-fluorobut-1-ene;N-(4-fluoro-3-oxobutan-2-yl)acetamide
CID 53797000

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxohex-5-en-3-yl]propanamide?
The IUPAC name of N-[(3S)-2-oxohex-5-en-3-yl]propanamide (CID 89024810) is N-[(3S)-2-oxohex-5-en-3-yl]propanamide.
What is the SMILES notation for N-[(3S)-2-oxohex-5-en-3-yl]propanamide?
The canonical SMILES for N-[(3S)-2-oxohex-5-en-3-yl]propanamide is C=CC[C@H](NC(=O)CC)C(C)=O.
What is the InChIKey of N-[(3S)-2-oxohex-5-en-3-yl]propanamide?
The InChIKey is CHHPYOINDWOWEJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-6-8(7(3)11)10-9(12)5-2/h4,8H,1,5-6H2,2-3H3,(H,10,12)/t8-/m0/s1.
What are the key properties of N-[(3S)-2-oxohex-5-en-3-yl]propanamide?
N-[(3S)-2-oxohex-5-en-3-yl]propanamide has a molecular weight of 169.22 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-oxohex-5-en-3-yl]propanamide is sourced from PubChem (CID 89024810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).