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887978-56-5 molecular structure
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1-(4-methoxyphenyl)-4-oxocyclohexane-1-carboxylic acid

ChemBase ID: 811749
Molecular Formular: C14H16O4
Molecular Mass: 248.27444
Monoisotopic Mass: 248.10485899
SMILES and InChIs

SMILES:
C1(CCC(=O)CC1)(C(=O)O)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)C1(CCC(=O)CC1)C(=O)O
InChI:
InChI=1S/C14H16O4/c1-18-12-4-2-10(3-5-12)14(13(16)17)8-6-11(15)7-9-14/h2-5H,6-9H2,1H3,(H,16,17)
InChIKey:
NODRSUJSUMYDRR-UHFFFAOYSA-N

Cite this record

CBID:811749 http://www.chembase.cn/molecule-811749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methoxyphenyl)-4-oxocyclohexane-1-carboxylic acid
IUPAC Traditional name
1-(4-methoxyphenyl)-4-oxocyclohexane-1-carboxylic acid
Synonyms
1-(4-METHOXYPHENYL)-4-OXO-CYCLOHEXANECARBOXYLIC ACID
CAS Number
887978-56-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31181 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31181 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0404115  H Acceptors
H Donor LogD (pH = 5.5) 0.772362 
LogD (pH = 7.4) -0.8923481  Log P 2.2430859 
Molar Refractivity 65.5465 cm3 Polarizability 25.611206 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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