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4412-16-2 molecular structure
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dodec-2-enoic acid

ChemBase ID: 110011
Molecular Formular: C12H22O2
Molecular Mass: 198.30188
Monoisotopic Mass: 198.16197994
SMILES and InChIs

SMILES:
CCCCCCCCC/C=C/C(=O)O
Canonical SMILES:
CCCCCCCCC/C=C/C(=O)O
InChI:
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)
InChIKey:
PAWGRNGPMLVJQH-UHFFFAOYSA-N

Cite this record

CBID:110011 http://www.chembase.cn/molecule-110011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dodec-2-enoic acid
IUPAC Traditional name
2-dodecenoic acid
Synonyms
2-DODECENOIC ACID
dodec-2-enoic acid
CAS Number
4412-16-2
EC Number
224-569-1
MDL Number
MFCD00045906
PubChem SID
162096339
PubChem CID
5282729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5282729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.0255046  H Acceptors
H Donor LogD (pH = 5.5) 3.876422 
LogD (pH = 7.4) 2.1291854  Log P 4.4761314 
Molar Refractivity 59.7729 cm3 Polarizability 23.099695 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
5.112 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05213377 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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