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MFCD01349369 molecular structure
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4-(dipropylcarbamoyl)butanoic acid

ChemBase ID: 270030
Molecular Formular: C11H21NO3
Molecular Mass: 215.28934
Monoisotopic Mass: 215.15214354
SMILES and InChIs

SMILES:
C(=O)(N(CCC)CCC)CCCC(=O)O
Canonical SMILES:
CCCN(C(=O)CCCC(=O)O)CCC
InChI:
InChI=1S/C11H21NO3/c1-3-8-12(9-4-2)10(13)6-5-7-11(14)15/h3-9H2,1-2H3,(H,14,15)
InChIKey:
OSFOQQNTRFDYIB-UHFFFAOYSA-N

Cite this record

CBID:270030 http://www.chembase.cn/molecule-270030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(dipropylcarbamoyl)butanoic acid
IUPAC Traditional name
4-(dipropylcarbamoyl)butanoic acid
Synonyms
4-(dipropylcarbamoyl)butanoic acid
MDL Number
MFCD01349369
PubChem SID
164325940
PubChem CID
16772901

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68695 external link Add to cart Please log in.
Data Source Data ID
PubChem 16772901 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.861302  H Acceptors
H Donor LogD (pH = 5.5) 0.71717817 
LogD (pH = 7.4) -1.0525672  Log P 1.4451559 
Molar Refractivity 58.2988 cm3 Polarizability 22.735811 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.807 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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