Summary

IMPPAT Phytochemical identifier: IMPHY011041

Phytochemical name: 3-Isopropylphenol

Synonymous chemical names:
3-isopropylphenol, cumenol, m-cumenol

External chemical identifiers:
CID:12059, ChEMBL:CHEMBL449684, ZINC:ZINC000001577204, FDASRS:ERD00478GH, SureChEMBL:SCHEMBL51528, MolPort-001-791-602

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Chemical structure information

SMILES:
Oc1cccc(c1)C(C)C

InChI:
InChI=1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3

InChIKey:
VLJSLTNSFSOYQR-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)CC)C

Functional groups:
cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Cumenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 0.2

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Chemical structure download

2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT