-
(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
-
ChemBase ID:
171259
-
Molecular Formular:
C20H28O2
-
Molecular Mass:
300.43512
-
Monoisotopic Mass:
300.20893014
-
SMILES and InChIs
SMILES:
C1(CC(CC(=C1/C=C/C(=C/C=C/C(=C/C=O)/C)/C)C)O)(C)C
Canonical SMILES:
O=C/C=C(/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C)\C
InChI:
InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+
InChIKey:
QPRQNCDEPWLQRO-DAWLFQHYSA-N
-
Cite this record
CBID:171259 http://www.chembase.cn/molecule-171259.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
|
|
|
IUPAC Traditional name
|
(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
|
|
|
Synonyms
|
3-Hydroxyretinal
|
rac-all-trans 3-Hydroxy Retinal (80%)
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
18.907213
|
H Acceptors
|
2
|
H Donor
|
1
|
LogD (pH = 5.5)
|
3.4690328
|
LogD (pH = 7.4)
|
3.469033
|
Log P
|
3.469033
|
Molar Refractivity
|
98.5349 cm3
|
Polarizability
|
36.363087 Å3
|
Polar Surface Area
|
37.3 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent