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332394-38-4 molecular structure
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2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid

ChemBase ID: 11203
Molecular Formular: C16H29NO3
Molecular Mass: 283.40636
Monoisotopic Mass: 283.21474379
SMILES and InChIs

SMILES:
C(=O)(N(CC(C)C)CC(C)C)C1C(C(=O)O)CCCC1
Canonical SMILES:
CC(CN(C(=O)C1CCCCC1C(=O)O)CC(C)C)C
InChI:
InChI=1S/C16H29NO3/c1-11(2)9-17(10-12(3)4)15(18)13-7-5-6-8-14(13)16(19)20/h11-14H,5-10H2,1-4H3,(H,19,20)
InChIKey:
JVPOLLYQYUEDLO-UHFFFAOYSA-N

Cite this record

CBID:11203 http://www.chembase.cn/molecule-11203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
IUPAC Traditional name
2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
Synonyms
2-Diisobutylcarbamoyl-cyclohexane-carboxylic acid
CAS Number
332394-38-4
MDL Number
MFCD02049831
PubChem SID
160974510
PubChem CID
495031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 495031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8650336  H Acceptors
H Donor LogD (pH = 5.5) 2.5168993 
LogD (pH = 7.4) 0.747512  Log P 3.241917 
Molar Refractivity 79.1898 cm3 Polarizability 31.195242 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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