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1,1,3,3,5-pentamethyl cyclohexane-1,1,3,3,5-pentacarboxylate
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ChemBase ID:
74230
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Molecular Formular:
C16H22O10
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Molecular Mass:
374.33988
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Monoisotopic Mass:
374.1212969
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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
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Cite this record
CBID:74230 http://www.chembase.cn/molecule-74230.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1,1,3,3,5-pentamethyl cyclohexane-1,1,3,3,5-pentacarboxylate
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IUPAC Traditional name
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1,1,3,3,5-pentamethyl cyclohexane-1,1,3,3,5-pentacarboxylate
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Synonyms
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Pentamethyl cyclohexane-1,1,3,3,5-pentacarboxylate
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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0.5605296
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LogD (pH = 7.4)
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0.5605296
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Log P
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0.5605296
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Molar Refractivity
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82.6076 cm3
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Polarizability
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33.648876 Å3
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Polar Surface Area
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131.5 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Bioassay(PubChem)
Melting Point
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105-107°C
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Show
data source
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Storage Warning
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Irritant
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent