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144036-17-9 molecular structure
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3-(cyclopentyloxy)-4-methoxybenzoic acid

ChemBase ID: 82932
Molecular Formular: C13H16O4
Molecular Mass: 236.26374
Monoisotopic Mass: 236.10485899
SMILES and InChIs

SMILES:
O(c1c(ccc(c1)C(=O)O)OC)C1CCCC1
Canonical SMILES:
COc1ccc(cc1OC1CCCC1)C(=O)O
InChI:
InChI=1S/C13H16O4/c1-16-11-7-6-9(13(14)15)8-12(11)17-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,14,15)
InChIKey:
RVADCQWIQKYXBJ-UHFFFAOYSA-N

Cite this record

CBID:82932 http://www.chembase.cn/molecule-82932.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(cyclopentyloxy)-4-methoxybenzoic acid
IUPAC Traditional name
3-(cyclopentyloxy)-4-methoxybenzoic acid
Synonyms
3-(Cyclopentyloxy)-4-methoxybenzoic acid
CAS Number
144036-17-9
MDL Number
MFCD00219797
PubChem SID
162070051
PubChem CID
2779323

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779323 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1410356  H Acceptors
H Donor LogD (pH = 5.5) 1.2955478 
LogD (pH = 7.4) -0.40250832  Log P 2.670188 
Molar Refractivity 62.6538 cm3 Polarizability 24.350788 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160-164°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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