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544451-69-6 molecular structure
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6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

ChemBase ID: 311918
Molecular Formular: C12H19NO3
Molecular Mass: 225.28416
Monoisotopic Mass: 225.13649347
SMILES and InChIs

SMILES:
C1(C(C(=O)O)CC=CC1)C(=O)NCCCC
Canonical SMILES:
CCCCNC(=O)C1CC=CCC1C(=O)O
InChI:
InChI=1S/C12H19NO3/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(15)16/h4-5,9-10H,2-3,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKey:
XLQXGWOPKIGCQT-UHFFFAOYSA-N

Cite this record

CBID:311918 http://www.chembase.cn/molecule-311918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
IUPAC Traditional name
6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
Synonyms
6-[(butylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
CAS Number
544451-69-6
MDL Number
MFCD03379120

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5811405  LogD (pH = 7.4) -1.1963077 
Log P 1.4916118  Molar Refractivity 61.7949 cm3
Polarizability 23.605122 Å3 Polar Surface Area 66.4 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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