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51992-11-1 molecular structure
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3-[(3,3,5-trimethylcyclohexyl)carbamoyl]prop-2-enoic acid

ChemBase ID: 85413
Molecular Formular: C13H21NO3
Molecular Mass: 239.31074
Monoisotopic Mass: 239.15214354
SMILES and InChIs

SMILES:
N(C1CC(C)(C)CC(C1)C)C(=O)/C=C/C(=O)O
Canonical SMILES:
CC1CC(NC(=O)/C=C/C(=O)O)CC(C1)(C)C
InChI:
InChI=1S/C13H21NO3/c1-9-6-10(8-13(2,3)7-9)14-11(15)4-5-12(16)17/h4-5,9-10H,6-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKey:
VJVRSOGEUWANMN-UHFFFAOYSA-N

Cite this record

CBID:85413 http://www.chembase.cn/molecule-85413.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3,3,5-trimethylcyclohexyl)carbamoyl]prop-2-enoic acid
IUPAC Traditional name
3-[(3,3,5-trimethylcyclohexyl)carbamoyl]prop-2-enoic acid
Synonyms
4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]but-2-enoic acid
CAS Number
51992-11-1
MDL Number
MFCD00019375
PubChem SID
162072529
PubChem CID
5826002

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 5826002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0177903  H Acceptors
H Donor LogD (pH = 5.5) 0.55120456 
LogD (pH = 7.4) -1.1028694  Log P 2.049175 
Molar Refractivity 65.9124 cm3 Polarizability 25.43977 Å3
Polar Surface Area 66.4 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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