Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C19H28O2/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-16H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16+,18-,19-/m0/s1
SMILES O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H]1O[C@H]1C2
InChI Key WPLCXMVUVAWRQC-GPFHPJNKSA-N
Molecular Formula C19H28O2
Exact Mass 288.424 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WPLCXMVUVAWRQC-GPFHPJNKSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/WPLCXMVUVAWRQC-GPFHPJNKSA-N/CHMO0000630
Version
Author Vanessa Koch
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-05-21
Related Molecule
  • (1S,2S,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000071973153 ZINC
    50388395 BindingDB
    J417.510G Nikkaji
    CHEMBL2058268 ChEMBL
    85094408 PubChem: Thomson Pharma
    13686727 PubChem
    SCHEMBL6817294 SureChEMBL
    The data in this table is sourced from UniChem at EBI.