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MFCD00829306 molecular structure
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1,1,3,3,5-pentamethyl cyclohexane-1,1,3,3,5-pentacarboxylate

ChemBase ID: 74230
Molecular Formular: C16H22O10
Molecular Mass: 374.33988
Monoisotopic Mass: 374.1212969
SMILES and InChIs

SMILES:
O(C(=O)C1CC(C(=O)OC)(C(=O)OC)CC(C1)(C(=O)OC)C(=O)OC)C
Canonical SMILES:
COC(=O)C1CC(CC(C1)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC
InChI:
InChI=1S/C16H22O10/c1-22-10(17)9-6-15(11(18)23-2,12(19)24-3)8-16(7-9,13(20)25-4)14(21)26-5/h9H,6-8H2,1-5H3
InChIKey:
JSIMVXDUJAWHOE-UHFFFAOYSA-N

Cite this record

CBID:74230 http://www.chembase.cn/molecule-74230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,3,3,5-pentamethyl cyclohexane-1,1,3,3,5-pentacarboxylate
IUPAC Traditional name
1,1,3,3,5-pentamethyl cyclohexane-1,1,3,3,5-pentacarboxylate
Synonyms
Pentamethyl cyclohexane-1,1,3,3,5-pentacarboxylate
MDL Number
MFCD00829306
PubChem SID
162039149
PubChem CID
2737109

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2737109 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5605296  LogD (pH = 7.4) 0.5605296 
Log P 0.5605296  Molar Refractivity 82.6076 cm3
Polarizability 33.648876 Å3 Polar Surface Area 131.5 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
105-107°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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