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147795-39-9 molecular structure
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3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide

ChemBase ID: 5709
Molecular Formular: C12H19NO4
Molecular Mass: 241.28356
Monoisotopic Mass: 241.13140809
SMILES and InChIs

SMILES:
[C@H]1(C(=O)OCC1)NC(=O)CC(=O)CCCCC
Canonical SMILES:
CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChI:
InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1
InChIKey:
FXCMGCFNLNFLSH-JTQLQIEISA-N

Cite this record

CBID:5709 http://www.chembase.cn/molecule-5709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide
IUPAC Traditional name
3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide
Synonyms
N-(β-Ketooctanoyl)-L-homoserine
N-(3-Oxooctanoyl)-L-homoserine lactone
3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE
CAS Number
147795-39-9
MDL Number
MFCD08277025
PubChem SID
160969136
99444552
24897950
PubChem CID
127293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
O1764 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 10.297374  H Acceptors
H Donor LogD (pH = 5.5) 1.173745 
LogD (pH = 7.4) 1.1732032  Log P 1.173752 
Molar Refractivity 61.1831 cm3 Polarizability 24.216213 Å3
Polar Surface Area 72.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.96  LOG S -1.75 
Solubility (Water) 4.28e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
chloroform: soluble50 mg/mL, clear, colorless expand Show data source
Apperance
white powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (HPLC) expand Show data source
Shipped in
wet ice expand Show data source
Empirical Formula (Hill Notation)
C12H19NO4 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB08081 external link
Drug information: experimental
Sigma Aldrich - O1764 external link
Biochem/physiol Actions
N-(3-Oxooctanoyl)-L-homoserine lactone stimulates the tra gene expression. It is an autoinducer and potent antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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