-
(1R,3S,5s)-cyclohexane-1,3,5-tricarboxylic acid
-
ChemBase ID:
145990
-
Molecular Formular:
C9H12O6
-
Molecular Mass:
216.18798
-
Monoisotopic Mass:
216.0633881
-
SMILES and InChIs
SMILES:
C1[C@@H](C[C@@H](C[C@@H]1C(=O)O)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)O
InChI:
InChI=1S/C9H12O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5+,6-
InChIKey:
FTHDNRBKSLBLDA-FPFOFBBKSA-N
-
Cite this record
CBID:145990 http://www.chembase.cn/molecule-145990.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1R,3S,5s)-cyclohexane-1,3,5-tricarboxylic acid
|
|
|
IUPAC Traditional name
|
(1R,3S,5s)-cyclohexane-1,3,5-tricarboxylic acid
|
|
|
Synonyms
|
cis,cis-1,3,5-Cyclohexanetricarboxylic acid
|
1,3,5-Cyclohexanetricarboxylic acid
|
cis,cis-1,3,5-Cyclohexanetricarboxylic acid
|
顺,顺-1,3,5-环己三羧酸
|
1,3,5-环己烷三羧酸
|
顺,顺-1,3,5-环己三羧酸
|
|
|
CAS Number
|
|
MDL Number
|
|
Beilstein Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
3.390261
|
H Acceptors
|
6
|
H Donor
|
3
|
LogD (pH = 5.5)
|
-4.2600107
|
LogD (pH = 7.4)
|
-9.0916815
|
Log P
|
0.33564553
|
Molar Refractivity
|
46.3257 cm3
|
Polarizability
|
18.422855 Å3
|
Polar Surface Area
|
111.9 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent