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52935-96-3 molecular structure
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methyl 3,5-dioxo-4-(prop-2-en-1-yl)cyclohexane-1-carboxylate

ChemBase ID: 136891
Molecular Formular: C11H14O4
Molecular Mass: 210.22646
Monoisotopic Mass: 210.08920893
SMILES and InChIs

SMILES:
COC(=O)C1CC(=O)C(C(=O)C1)CC=C
Canonical SMILES:
C=CCC1C(=O)CC(CC1=O)C(=O)OC
InChI:
InChI=1S/C11H14O4/c1-3-4-8-9(12)5-7(6-10(8)13)11(14)15-2/h3,7-8H,1,4-6H2,2H3
InChIKey:
AJRVHWIHRHVDBE-UHFFFAOYSA-N

Cite this record

CBID:136891 http://www.chembase.cn/molecule-136891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3,5-dioxo-4-(prop-2-en-1-yl)cyclohexane-1-carboxylate
IUPAC Traditional name
methyl 3,5-dioxo-4-(prop-2-en-1-yl)cyclohexane-1-carboxylate
Synonyms
Methyl 4-allyl-3,5-dioxo-1-cyclohexanecarboxylate
4-烯丙基-3,5-二氧-1-环己羧酸甲酯
CAS Number
52935-96-3
MDL Number
MFCD00010808
PubChem SID
162231158
PubChem CID
688103

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
292931 external link Add to cart Please log in.
Data Source Data ID
PubChem 688103 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.815018  H Acceptors
H Donor LogD (pH = 5.5) 1.3176849 
LogD (pH = 7.4) 1.3176686  Log P 1.3176851 
Molar Refractivity 53.7702 cm3 Polarizability 20.981451 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
128-132 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Linear Formula
H2C=CHCH2C6H6(=O)2CO2CH3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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