Structure database (LMSD)

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LM IDLMPR0102090054
Common Name(4R,7S)-7-isopropyl-4-methyloxepan-2-one
Systematic Name(4R,7S)-4-methyl-7-(propan-2-yl)oxepan-2-one
Synonyms(4R,7S)-4-methyl-7-(1-methylethyl)-2-oxepanone;(4R,7S)-4-methyl-7-(1-
methylethyl)oxepan-2-one;(4R-trans)-4-methyl-7-(1-methylethyl)-2-oxepanone;(4R-
trans)-7-isopropyl-4-methyloxepan-2-one
Exact Mass
170.1307 (neutral)    Calculate m/z:
FormulaC10H18O2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Menthane monoterpenoids [PR010209]
PubChem CID11116489
KEGG IDC18027
CHEBI ID50250
InChIKeyGGAXPLCKKANQED-BDAKNGLRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
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SMILES
C[C@@H]1CC[C@@H](C(C)C)OC(=O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings1Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
184.14Topological Polar
Surface Area
28.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP2.66Molar
Refractivity
48.24