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3-[(3,3,5-trimethylcyclohexyl)carbamoyl]prop-2-enoic acid
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ChemBase ID:
85413
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Molecular Formular:
C13H21NO3
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Molecular Mass:
239.31074
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Monoisotopic Mass:
239.15214354
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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
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Cite this record
CBID:85413 http://www.chembase.cn/molecule-85413.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(3,3,5-trimethylcyclohexyl)carbamoyl]prop-2-enoic acid
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IUPAC Traditional name
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3-[(3,3,5-trimethylcyclohexyl)carbamoyl]prop-2-enoic acid
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Synonyms
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4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]but-2-enoic acid
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.0177903
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.55120456
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LogD (pH = 7.4)
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-1.1028694
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Log P
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2.049175
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Molar Refractivity
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65.9124 cm3
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Polarizability
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25.43977 Å3
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Polar Surface Area
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66.4 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent