Structure Database (LMSD)
Common Name
(9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid
Systematic Name
(1R,2R)-3-oxo-2-(2'Z-pentenyl)cyclopentanehexanoic acid
Synonyms
3D model of (9R,13R)-1a,1b-dinor-10,11-dihydro-12-oxo-15-phytoenoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
WIJWBOWLVOOYFR-BDSSXFGHSA-N
InChi (Click to copy)
InChI=1S/C16H26O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,13-14H,2,4,6-12H2,1H3,(H,18,19)/b5-3-/t13-,14-/m1/s1
SMILES (Click to copy)
C(CCCCC[C@H]1[C@@H](C/C=C\CC)C(=O)CC1)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
19
Rings
1
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
291.45
Topological Polar Surface Area
54.37
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
3.97
Molar Refractivity
75.99
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Created at
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Updated at
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