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164256552 molecular structure
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2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}butanedioic acid

ChemBase ID: 200642
Molecular Formular: C13H17NO6
Molecular Mass: 283.27718
Monoisotopic Mass: 283.10558727
SMILES and InChIs

SMILES:
C1(=CNC(CC(=O)O)C(=O)O)C(=O)CC(CC1=O)(C)C
Canonical SMILES:
OC(=O)C(CC(=O)O)NC=C1C(=O)CC(CC1=O)(C)C
InChI:
InChI=1S/C13H17NO6/c1-13(2)4-9(15)7(10(16)5-13)6-14-8(12(19)20)3-11(17)18/h6,8,14H,3-5H2,1-2H3,(H,17,18)(H,19,20)
InChIKey:
VSKAAGHROGMFPF-UHFFFAOYSA-N

Cite this record

CBID:200642 http://www.chembase.cn/molecule-200642.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}butanedioic acid
IUPAC Traditional name
2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}butanedioic acid
PubChem SID
164256552
PubChem CID
2882653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2882653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7552245  H Acceptors
H Donor LogD (pH = 5.5) -1.6980718 
LogD (pH = 7.4) -4.9297495  Log P 0.46920744 
Molar Refractivity 67.3659 cm3 Polarizability 26.205256 Å3
Polar Surface Area 120.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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