Structure Database (LMSD)

O O
Common Name
(4R,7R)-4-isopropenyl-7-methyloxepan-2-one
Systematic Name
(4R,7R)-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one
Synonyms
  • (4R,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone
  • (4R,7R)-7-methyl-4-(1-methylethen-1-yl)oxepan-2-one
  • (4R,7R)-7-methyl-4-(1-methylethenyl)oxepan-2-one
LM ID
LMPR0102090058
Formula
C10H16O2
Exact Mass
Calculate m/z
168.11503
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Menthane monoterpenoids [PR010209]

String Representations

InChiKey (Click to copy)
DNWZWUWUDAGNJB-RKDXNWHRSA-N
InChi (Click to copy)
InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1
SMILES (Click to copy)
C=C(C)[C@@H]1CC[C@@H](C)OC(C1)=O

References

Other Databases

KEGG ID
C11402
CHEBI ID
228
PubChem CID
443168

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 1
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 181.50
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.58
Molar Refractivity 48.22

Admin

Created at
-
Updated at
-