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63471-88-5 molecular structure
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4-(4-butoxyphenyl)-4-oxobutanoic acid

ChemBase ID: 79594
Molecular Formular: C14H18O4
Molecular Mass: 250.29032
Monoisotopic Mass: 250.12050906
SMILES and InChIs

SMILES:
O=C(CCC(=O)c1ccc(cc1)OCCCC)O
Canonical SMILES:
CCCCOc1ccc(cc1)C(=O)CCC(=O)O
InChI:
InChI=1S/C14H18O4/c1-2-3-10-18-12-6-4-11(5-7-12)13(15)8-9-14(16)17/h4-7H,2-3,8-10H2,1H3,(H,16,17)
InChIKey:
ONTSRRHNDXFIRG-UHFFFAOYSA-N

Cite this record

CBID:79594 http://www.chembase.cn/molecule-79594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-butoxyphenyl)-4-oxobutanoic acid
IUPAC Traditional name
4-(4-butoxyphenyl)-4-oxobutanoic acid
Synonyms
4-(4-butoxyphenyl)-4-oxobutanoic acid
CAS Number
63471-88-5
MDL Number
MFCD00100663
PubChem SID
162044357
PubChem CID
578559

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR22074 external link Add to cart Please log in.
Data Source Data ID
PubChem 578559 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.624317  H Acceptors
H Donor LogD (pH = 5.5) 0.65008944 
LogD (pH = 7.4) -0.81241465  Log P 2.5219839 
Molar Refractivity 67.6909 cm3 Polarizability 26.313171 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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