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COCONUT Compound

4-Isopropylphenol

CNP0127505.0 · C9H12O · View on COCONUT ↗

2D Structure

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Identifiers

Name4-Isopropylphenol
IUPAC Name4-isopropylphenol
COCONUT IDCNP0127505.0
CAS99-89-8
InChIKeyYQUQWHNMBPIWGK-UHFFFAOYSA-N
InChIInChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
SMILESCC(C)C1=CC=C(O)C=C1

Properties

Molecular FormulaC9H12O
Molecular Weight136.19
Exact Mass136.08882
Log P (ALogP)2.52
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.63
NP-likeness0.20

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassMenthane monoterpenoids
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassCumenes

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (5)

  1. 10.1002/FFJ.2730070603
  2. 10.1016/J.CHROMA.2004.03.057
  3. 10.1055/S-2006-961401
  4. 10.1055/S-2006-962640
  5. 10.1080/10412905.1992.9698034

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.