Structure Database (LMSD)
Common Name
Pentalenic acid
Systematic Name
Pentalenic acid
Synonyms
3D model of Pentalenic 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
Level 4 Class
String Representations
InChiKey (Click to copy)
WBLTVUMJMJIOGQ-YCGCYHNXSA-N
InChi (Click to copy)
InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/t8-,10+,11-,12-,15+/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@@]3([C@@]([H])(CC[C@H]3C)C(C(O)=O)=C1)CC(C)(C)[C@@H]2O
References
Calculated Physicochemical Properties
Heavy Atoms
18
Rings
3
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
252.07
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
2.74
Molar Refractivity
68.45
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Created at
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Updated at
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