Summary

IMPPAT Phytochemical identifier: IMPHY003649

Phytochemical name: 2-Heptenal

Synonymous chemical names:
(e)-2-heptenal, (e)-hept-2-enal, (e)-pheptenal, 2-heptenal, e-2-heptenal, trans-2-heptenal

External chemical identifiers:
CID:5283316, ChEMBL:CHEMBL454759, ChEBI:143912, ZINC:ZINC000002017189, FDASRS:4NJZ8GMQ6F, SureChEMBL:SCHEMBL120185, MolPort-001-769-758

---

Chemical structure information

SMILES:
CCCC/C=C/C=O

InChI:
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+

InChIKey:
NDFKTBCGKNOHPJ-AATRIKPKSA-N

DeepSMILES:
CCCC/C=C/C=O

Functional groups:
C/C=C/C=O

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty aldehydes

NP-Likeness score: 2.56

---

Chemical structure download