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MFCD00051422 molecular structure
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N-[(1s,4s)-4-hydroxycyclohexyl]acetamide

ChemBase ID: 74465
Molecular Formular: C8H15NO2
Molecular Mass: 157.2102
Monoisotopic Mass: 157.11027873
SMILES and InChIs

SMILES:
N([C@H]1CC[C@H](CC1)O)C(=O)C
Canonical SMILES:
O[C@@H]1CC[C@@H](CC1)NC(=O)C
InChI:
InChI=1S/C8H15NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h7-8,11H,2-5H2,1H3,(H,9,10)/t7-,8+
InChIKey:
HWAFCRWGGRVEQL-OCAPTIKFSA-N

Cite this record

CBID:74465 http://www.chembase.cn/molecule-74465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1s,4s)-4-hydroxycyclohexyl]acetamide
IUPAC Traditional name
N-[(1s,4s)-4-hydroxycyclohexyl]acetamide
Synonyms
trans-4-Acetamidocyclohexanol
MDL Number
MFCD00051422
PubChem SID
162039384
PubChem CID
90074

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR1007 external link Add to cart Please log in.
Data Source Data ID
PubChem 90074 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.177968  H Acceptors
H Donor LogD (pH = 5.5) -0.3940612 
LogD (pH = 7.4) -0.39406028  Log P -0.39406025 
Molar Refractivity 42.0463 cm3 Polarizability 16.582787 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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