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1330056-39-7 molecular structure
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1-chloro-3-hydroxy(2H5)propan-2-yl tetradecanoate

ChemBase ID: 174891
Molecular Formular: C17H33ClO3
Molecular Mass: 320.89512
Monoisotopic Mass: 320.2118226
SMILES and InChIs

SMILES:
C(C(OC(=O)CCCCCCCCCCCCC)CCl)O
Canonical SMILES:
CCCCCCCCCCCCCC(=O)OC(CCl)CO
InChI:
InChI=1S/C17H33ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-16(14-18)15-19/h16,19H,2-15H2,1H3
InChIKey:
DWUKGWYRAJZVFA-UHFFFAOYSA-N

Cite this record

CBID:174891 http://www.chembase.cn/molecule-174891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-hydroxy(2H5)propan-2-yl tetradecanoate
IUPAC Traditional name
1-chloro-3-hydroxy(2H5)propan-2-yl tetradecanoate
Synonyms
Tetradecanoic Acid 3-Chloro-2-hydroxypropyl Ester-d5
Tetradecanoic Acid 2-Chloro-1-(hydroxymethyl)ethyl-d5 Ester
rac 2-Myristoyl-3-chloropropanediol-d5, 95%
CAS Number
1330056-39-7
PubChem SID
164230801
PubChem CID
71750880

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M884757 external link Add to cart
PubChem 71750880 external link
Data Source Data ID Price
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M884757 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.613432  H Acceptors
H Donor LogD (pH = 5.5) 5.5474944 
LogD (pH = 7.4) 5.5474944  Log P 5.5474944 
Molar Refractivity 87.9565 cm3 Polarizability 35.242558 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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