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542-47-2 molecular structure
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10-methyloctadecanoic acid

ChemBase ID: 130050
Molecular Formular: C19H38O2
Molecular Mass: 298.50382
Monoisotopic Mass: 298.28718046
SMILES and InChIs

SMILES:
O=C(O)CCCCCCCCC(C)CCCCCCCC
Canonical SMILES:
CCCCCCCCC(CCCCCCCCC(=O)O)C
InChI:
InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
InChIKey:
BEOUGZFCUMNGOU-UHFFFAOYSA-N

Cite this record

CBID:130050 http://www.chembase.cn/molecule-130050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-methyloctadecanoic acid
IUPAC Traditional name
tuberculostearic acid
Synonyms
10-Methylstearic acid
Tuberculostearic acid
CAS Number
542-47-2
PubChem SID
162224335
PubChem CID
65037
Chemspider ID
58549
Wikipedia Title
Tuberculostearic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 6.7769337 
LogD (pH = 7.4) 5.0177984  Log P 7.4327393 
Molar Refractivity 90.8342 cm3 Polarizability 36.247723 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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