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100833-45-2 molecular structure
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4-[4-(octyloxy)phenyl]-4-oxobutanoic acid

ChemBase ID: 79596
Molecular Formular: C18H26O4
Molecular Mass: 306.39664
Monoisotopic Mass: 306.18310931
SMILES and InChIs

SMILES:
O=C(CCC(=O)c1ccc(cc1)OCCCCCCCC)O
Canonical SMILES:
CCCCCCCCOc1ccc(cc1)C(=O)CCC(=O)O
InChI:
InChI=1S/C18H26O4/c1-2-3-4-5-6-7-14-22-16-10-8-15(9-11-16)17(19)12-13-18(20)21/h8-11H,2-7,12-14H2,1H3,(H,20,21)
InChIKey:
SLXMWMVPAKQKJT-UHFFFAOYSA-N

Cite this record

CBID:79596 http://www.chembase.cn/molecule-79596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(octyloxy)phenyl]-4-oxobutanoic acid
IUPAC Traditional name
4-[4-(octyloxy)phenyl]-4-oxobutanoic acid
Synonyms
4-[4-(octyloxy)phenyl]-4-oxobutanoic acid
CAS Number
100833-45-2
MDL Number
MFCD00100664
PubChem SID
162044359
PubChem CID
2775238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR22076 external link Add to cart Please log in.
Data Source Data ID
PubChem 2775238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6243167  H Acceptors
H Donor LogD (pH = 5.5) 2.428364 
LogD (pH = 7.4) 0.96585995  Log P 4.3002586 
Molar Refractivity 86.0949 cm3 Polarizability 33.66527 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds 12 
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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