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105906-07-8 molecular structure
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2-(4-tert-butylcyclohexyl)acetic acid

ChemBase ID: 90219
Molecular Formular: C12H22O2
Molecular Mass: 198.30188
Monoisotopic Mass: 198.16197994
SMILES and InChIs

SMILES:
OC(=O)CC1CCC(C(C)(C)C)CC1
Canonical SMILES:
OC(=O)CC1CCC(CC1)C(C)(C)C
InChI:
InChI=1S/C12H22O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKey:
UEERPCZVXPLDMN-UHFFFAOYSA-N

Cite this record

CBID:90219 http://www.chembase.cn/molecule-90219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-tert-butylcyclohexyl)acetic acid
IUPAC Traditional name
(4-tert-butylcyclohexyl)acetic acid
Synonyms
2-(4-tert-butylcyclohexyl)acetic acid
(4-tert-Butylcyclohexyl)acetic acid
CAS Number
105906-07-8
MDL Number
MFCD03414290
PubChem SID
162077057
PubChem CID
4150736

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4150736 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.127319  H Acceptors
H Donor LogD (pH = 5.5) 2.8715377 
LogD (pH = 7.4) 1.1458209  Log P 3.397412 
Molar Refractivity 56.5943 cm3 Polarizability 22.611057 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)
4.302 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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