Structure Database (LMSD)

OH HO
Common Name
5-pentylresorcinol
Systematic Name
5-pentylbenzene-1,3-diol
Synonyms
LM ID
LMPK15030008
Formula
C11H16O2
Exact Mass
Calculate m/z
180.11503
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Phenolic lipids [PK15]
Alkyl resorcinols and derivatives [PK1503]

String Representations

InChiKey (Click to copy)
IRMPFYJSHJGOPE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3
SMILES (Click to copy)
C1(O)C=C(CCCCC)C=C(O)C=1

References

Other Databases

CHEBI ID
66960
PubChem CID
10377
Cayman ID
35202

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 1
Aromatic Rings 1
Rotatable Bonds 4
Van der Waals Molecular Volume 185.26
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 2.83
Molar Refractivity 53.00

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Created at
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Updated at
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