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153427-69-1 molecular structure
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(2R)-2-[2-(tert-butoxy)-2-oxoethyl]heptanoic acid

ChemBase ID: 176354
Molecular Formular: C13H24O4
Molecular Mass: 244.32726
Monoisotopic Mass: 244.16745925
SMILES and InChIs

SMILES:
OC(=O)[C@H](CCCCC)CC(=O)OC(C)(C)C
Canonical SMILES:
CCCCC[C@@H](C(=O)O)CC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H24O4/c1-5-6-7-8-10(12(15)16)9-11(14)17-13(2,3)4/h10H,5-9H2,1-4H3,(H,15,16)/t10-/m1/s1
InChIKey:
CQHZJKWUVXDPCX-SNVBAGLBSA-N

Cite this record

CBID:176354 http://www.chembase.cn/molecule-176354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-[2-(tert-butoxy)-2-oxoethyl]heptanoic acid
IUPAC Traditional name
(2R)-2-[2-(tert-butoxy)-2-oxoethyl]heptanoic acid
Synonyms
(2R)-Pentylbutanedioic Acid 4-(1,1-Dimethylethyl) Ester
2-(R)-Pentylsuccinic Acid 4-tert-Butyl Ester
CAS Number
153427-69-1
PubChem SID
164232264
PubChem CID
10681747

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC P284550 external link Add to cart
PubChem 10681747 external link
Data Source Data ID Price
TRC
P284550 external link Add to cart Please log in.
Data Source Data ID
PubChem 10681747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 4.7318306 
H Acceptors H Donor
LogD (pH = 5.5) 2.286827  LogD (pH = 7.4) 0.5095304 
Log P 3.1226318  Molar Refractivity 65.0902 cm3
Polarizability 25.97409 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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