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73152-70-2 molecular structure
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4-pentylbicyclo[2.2.2]octane-1-carboxylic acid

ChemBase ID: 158641
Molecular Formular: C14H24O2
Molecular Mass: 224.33916
Monoisotopic Mass: 224.17763001
SMILES and InChIs

SMILES:
CCCCC[C@@]12CC[C@@](CC1)(CC2)C(=O)O
Canonical SMILES:
CCCCC[C@]12CC[C@](CC1)(CC2)C(=O)O
InChI:
InChI=1S/C14H24O2/c1-2-3-4-5-13-6-9-14(10-7-13,11-8-13)12(15)16/h2-11H2,1H3,(H,15,16)/t13-,14-
InChIKey:
IAQHPZFALQQESM-HDJSIYSDSA-N

Cite this record

CBID:158641 http://www.chembase.cn/molecule-158641.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-pentylbicyclo[2.2.2]octane-1-carboxylic acid
IUPAC Traditional name
4-pentylbicyclo[2.2.2]octane-1-carboxylic acid
Synonyms
4-Pentylbicyclo[2.2.2]octane-1-carboxylic acid
CAS Number
73152-70-2
MDL Number
MFCD00192383
PubChem SID
162252777
24864515
PubChem CID
4241466

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
393363 external link Add to cart Please log in.
Data Source Data ID
PubChem 4241466 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7155786  H Acceptors
H Donor LogD (pH = 5.5) 3.4980881 
LogD (pH = 7.4) 1.7204655  Log P 4.347786 
Molar Refractivity 63.9724 cm3 Polarizability 25.565649 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)
Melting Point
160-162 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C14H24O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 393363 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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