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35711-41-2 molecular structure
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1-cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

ChemBase ID: 16571
Molecular Formular: C13H19NO
Molecular Mass: 205.29606
Monoisotopic Mass: 205.14666423
SMILES and InChIs

SMILES:
n1(C2CCCCC2)c(c(cc1C)C=O)C
Canonical SMILES:
O=Cc1cc(n(c1C)C1CCCCC1)C
InChI:
InChI=1S/C13H19NO/c1-10-8-12(9-15)11(2)14(10)13-6-4-3-5-7-13/h8-9,13H,3-7H2,1-2H3
InChIKey:
HRRUKGPVBSKOJH-UHFFFAOYSA-N

Cite this record

CBID:16571 http://www.chembase.cn/molecule-16571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
1-cyclohexyl-2,5-dimethylpyrrole-3-carbaldehyde
Synonyms
1-Cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CAS Number
35711-41-2
MDL Number
MFCD02629365
PubChem SID
160979878
PubChem CID
880072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 880072 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1877015  LogD (pH = 7.4) 3.1877015 
Log P 3.1877015  Molar Refractivity 63.6111 cm3
Polarizability 23.702076 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75 - 77°C expand Show data source
Hydrophobicity(logP)
3.844 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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