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2-Heptenal

PubChem CID: 5283316

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Compound Synonyms trans-2-Heptenal, (E)-Hept-2-enal, 18829-55-5, 2-HEPTENAL, 2-Heptenal, (2E)-, 3-Butylacrolein, Butylacrolein, 2463-63-0, hept-2-enal, 2-Heptenal, (E)-, (E)-2-Hepten-1-al, beta-Butylacrolein, (E)-2-Heptenal, (2E)-2-Heptenal, trans-2-Hepten-1-al, 2-trans-Heptenal, FEMA No. 3165, (2e)-heptenal, Hept-trans-2-enal, .beta.-Butylacrolein, Hept-2(E)-enal, Hept-(E)-2-enal, n-Hept-trans-2-enal, (2E)-hept-2-enal, MFCD00007010, 4NJZ8GMQ6F, 29381-66-6, Heptenal, Heptenal, (E)-, 2-hept-enal, CCRIS 3505, CCRIS 4566, EINECS 219-563-0, EINECS 242-608-0, UNII-4NJZ8GMQ6F, CHEBI:61724, BRN 1700822, BRN 1745160, alpha-Heptenal, AI3-36270, trans-2-Heptenal, 97%, 2-HEPTENAL [FHFI], 2-HEPTENAL, TRANS-, 3-01-00-03002 (Beilstein Handbook Reference), 4-01-00-03478 (Beilstein Handbook Reference), SCHEMBL120185, CHEMBL454759, FEMA 3165, DTXSID30880832, CHEBI:143912, LMFA06000019, trans-2-Heptenal, analytical standard, AKOS015915525, HY-W127398, AS-35008, FH167190, LS-13308, CS-0185633, H0579, NS00076571, trans-2-Heptenal, >=95%, stabilized, FG, EN300-119460, EN300-384568, (E)-Hept-2-enal stabilized with alpha-tocopherol, A813217, (E)-2-Hepten-1-al 100 microg/mL in Acetonitrile, Q27131340, Q27260256
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Fatty aldehydes
Deep Smiles CCCC/C=C/C=O
Heavy Atom Count 8.0
Classyfire Class Organooxygen compounds
Description (2e)-2-heptenal, also known as 3-butylacrolein or alpha-heptenal, is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, (2e)-2-heptenal is considered to be a fatty aldehyde lipid molecule (2e)-2-heptenal is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (2e)-2-heptenal is an almond, fat, and fatty tasting compound and can be found in a number of food items such as watermelon, safflower, oat, and common grape, which makes (2e)-2-heptenal a potential biomarker for the consumption of these food products (2e)-2-heptenal can be found primarily in blood and saliva (2e)-2-heptenal is a non-carcinogenic (not listed by IARC) potentially toxic compound. As a uremic toxin, this compound can cause uremic syndrome. Uremic syndrome may affect any part of the body and can cause nausea, vomiting, loss of appetite, and weight loss. It can also cause changes in mental status, such as confusion, reduced awareness, agitation, psychosis, seizures, and coma. Abnormal bleeding, such as bleeding spontaneously or profusely from a very minor injury can also occur. Heart problems, such as an irregular heartbeat, inflammation in the sac that surrounds the heart (pericarditis), and increased pressure on the heart can be seen in patients with uremic syndrome. Shortness of breath from fluid buildup in the space between the lungs and the chest wall (pleural effusion) can also be present (T3DB).
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 74.5
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (E)-hept-2-enal
Prediction Hob 1.0
Class Carbonyl compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 2.1
Superclass Organooxygen compounds
Subclass Aldehydes
Gsk 4 400 Rule True
Molecular Formula C7H12O
Prediction Swissadme 0.0
Inchi Key NDFKTBCGKNOHPJ-AATRIKPKSA-N
Silicos It Class Soluble
Fcsp3 0.5714285714285714
Logs -1.849
Rotatable Bond Count 4.0
Logd 1.467
Synonyms (2E)-2-Heptenal, (2E)-Heptenal, (E)-2-Hepten-1-al, (E)-2-Heptenal, (E)-Hept-2-enal, 2-Heptenal, (2E)-, 2-Heptenal, (E)-, 2-trans-Heptenal, Hept-(E)-2-enal, Hept-2(E)-enal, Hept-trans-2-enal, n-Hept-trans-2-enal, trans-2-Hepten-1-al, trans-2-Heptenal, 2-Hept-enal, 3-Butylacrolein, alpha-Heptenal, beta-Butylacrolein, Butylacrolein, FEMA 3165, (e)-2-Hepten-1-al, Hept-(e)-2-enal, Hept-2(e)-enal, N-Hept-trans-2-enal, b-Butylacrolein, Β-butylacrolein, (e)-2-Heptenal, 2-Heptenal, (e)-isomer, 2-Heptenal, (e)-2-heptenal, (e)-hept-2-enal, (e)-pheptenal, 2-heptenal, e-2-heptenal, trans-2-heptenal
Substituent Name Medium-chain aldehyde, Enal, Alpha,beta-unsaturated aldehyde, Hydrocarbon derivative, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups C/C=C/C=O
Compound Name 2-Heptenal
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 112.089
Formal Charge 0.0
Monoisotopic Mass 112.089
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 112.17
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -1.5692663999999998
Inchi InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
Smiles CCCC/C=C/C=O
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Medium-chain aldehydes
Np Classifier Superclass Fatty acyls

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  • 2. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 10. Outgoing r'ship FOUND_IN to/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
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  • 13. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 55. Outgoing r'ship FOUND_IN to/from Leonurus Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 56. Outgoing r'ship FOUND_IN to/from Lepidium Draba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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