Structure database (LMSD)

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LM IDLMPR0102090059
Common Name(4S,7R)-4-isopropenyl-7-methyloxepan-2-one
Systematic Name(4S,7R)-7-methyl-4-(prop-1-en-2-yl)oxepan-2-one
Synonyms(4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone;(4S,7R)-7-methyl-4-(1-
methylethen-1-yl)oxepan-2-one;(4S,7R)-7-methyl-4-(1-methylethenyl)oxepan-2-one
Exact Mass
168.1150 (neutral)    Calculate m/z:
FormulaC10H16O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Menthane monoterpenoids [PR010209]
PubChem CID443182
KEGG IDC11414
CHEBI ID233
InChIKeyDNWZWUWUDAGNJB-BDAKNGLRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
C=C(C)[C@H]1CC[C@@H](C)OC(C1)=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings1Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
181.50Topological Polar
Surface Area
28.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP2.58Molar
Refractivity
48.22