N-[(3S)-5-oxohex-1-yn-3-yl]acetamide

C8H11NO2 — CID 134426520

IUPACN-[(3S)-5-oxohex-1-yn-3-yl]acetamide
SMILESC#C[C@H](CC(C)=O)NC(C)=O
InChIInChI=1S/C8H11NO2/c1-4-8(5-6(2)10)9-7(3)11/h1,8H,5H2,2-3H3,(H,9,11)/t8-/m1/s1
InChIKeyHRHVNKJVNIUGSR-MRVPVSSYSA-N
MW153.18 g/mol
LogP0.10
Rot. Bonds3

About N-[(3S)-5-oxohex-1-yn-3-yl]acetamide

N-[(3S)-5-oxohex-1-yn-3-yl]acetamide (PubChem CID 134426520) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is N-[(3S)-5-oxohex-1-yn-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-5-oxohex-1-yn-3-yl]acetamide
PubChem CID134426520
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC NameN-[(3S)-5-oxohex-1-yn-3-yl]acetamide
SMILESC#C[C@H](CC(C)=O)NC(C)=O
InChIInChI=1S/C8H11NO2/c1-4-8(5-6(2)10)9-7(3)11/h1,8H,5H2,2-3H3,(H,9,11)/t8-/m1/s1
InChIKeyHRHVNKJVNIUGSR-MRVPVSSYSA-N
XLogP0.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-oxohex-1-yn-3-yl]acetamide?
The IUPAC name of N-[(3S)-5-oxohex-1-yn-3-yl]acetamide (CID 134426520) is N-[(3S)-5-oxohex-1-yn-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-5-oxohex-1-yn-3-yl]acetamide?
The canonical SMILES for N-[(3S)-5-oxohex-1-yn-3-yl]acetamide is C#C[C@H](CC(C)=O)NC(C)=O.
What is the InChIKey of N-[(3S)-5-oxohex-1-yn-3-yl]acetamide?
The InChIKey is HRHVNKJVNIUGSR-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-4-8(5-6(2)10)9-7(3)11/h1,8H,5H2,2-3H3,(H,9,11)/t8-/m1/s1.
What are the key properties of N-[(3S)-5-oxohex-1-yn-3-yl]acetamide?
N-[(3S)-5-oxohex-1-yn-3-yl]acetamide has a molecular weight of 153.18 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-oxohex-1-yn-3-yl]acetamide is sourced from PubChem (CID 134426520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).