Structure Database (LMSD)

Common Name
neoisomenthol
Systematic Name
rel-(1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol
Synonyms
  • (1alpha,2alpha,5alpha)-5-methyl-2-(1-methylethyl)cyclohexanol
  • cis-1,3,cis-1,4-menthol
  • iso-neomenthol
LM ID
LMPR0102090057
Formula
C10H20O
Exact Mass
Calculate m/z
156.151415
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
NOOLISFMXDJSKH-OPRDCNLKSA-N
InChi (Click to copy)
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1
SMILES (Click to copy)
C1C[C@H](C(C)C)[C@H](O)C[C@@H]1C

Other Databases

HMDB ID
HMDB0041628
CHEBI ID
18451
PubChem CID
19244

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 1
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 177.99
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 2.73
Molar Refractivity 47.86

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Created at
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Updated at
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