Structure Database (LMSD)

Common Name
4(15),7(11)-Oppositadien-12-al
Systematic Name
Synonyms
LM ID
LMPR0103210001
Formula
C15H22O
Exact Mass
Calculate m/z
218.167065
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Oppositane sesquiterpenoids [PR010321]

References

Reference
Flavour Fragr. J. 2000, 15, 61-83.

String Representations

InChiKey (Click to copy)
DNBAZHCMMBVLFT-SNSYNLEUSA-N
InChi (Click to copy)
InChI=1S/C15H22O/c1-11(10-16)9-13-6-8-15(3)7-4-5-12(2)14(13)15/h9-10,13-14H,2,4-8H2,1,3H3/b11-9+/t13-,14-,15-/m0/s1
SMILES (Click to copy)
C1C[C@@]2(C)CC[C@@H](/C=C(/C=O)\C)[C@]2([H])C(=C)C1

Other Databases

PubChem CID
10704063

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 244.21
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 3.90
Molar Refractivity 67.13

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Updated at
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