3-Cyclohexene-1-carboxaldehyde
PubChem CID: 7508
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| Compound Synonyms | 3-CYCLOHEXENE-1-CARBOXALDEHYDE, 100-50-5, Cyclohex-3-ene-1-carbaldehyde, 1,2,3,6-Tetrahydrobenzaldehyde, 4-Formylcyclohexene, Cyclohexene-4-carboxaldehyde, 1-Formyl-3-cyclohexene, 1-Cyclohexene-4-carboxaldehyde, 1,2,5,6-Tetrahydrobenzaldehyde, 3-Cyclohexen-1-aldehyde, 4-Cyclohexene-1-carboxaldehyde, cyclohex-3-enecarbaldehyde, delta1-Tetrahydrobenzaldehyde, 3-Cyclohexene-1-carbaldehyde, NSC 16241, 4-Formyl-1-cyclohexene, HSDB 5334, EINECS 202-858-3, UN2498, BRN 0774001, DTXSID1026661, AI3-21661, NSC-16241, GAK9539347, DTXCID006661, EC 202-858-3, 4-07-00-00134 (Beilstein Handbook Reference), .DELTA.1-TETRAHYDROBENZALDEHYDE, .DELTA.3-TETRAHYDROBENZALDEHYDE, 3-CYCLOHEXEN-1-ALDEHYDE [HSDB], 3-CYCLOHEXENE-1-CARBOXALDEHYDE, (+/-)-, Benzaldehyde, tetrahydro-, UNII-GAK9539347, 4Formylcyclohexene, 1Formyl3cyclohexene, EINECS 215-315-0, 3Cyclohexen1aldehyde, MFCD00001572, 3-cyclohexenecarbaldehyde, Cyclohex3ene1carbaldehyde, Cyclohexene4carboxaldehyde, WLN: L6UTJ DVH, 3-cyclohexenecarboxaldehyde, 1,2,3,6-Tetrahydrobenzaldehyde(1,2,5,6), 1Cyclohexene4carboxaldehyde, 4Cyclohexene1carboxaldehyde, delta1Tetrahydrobenzaldehyde, 3-cyclohexene carboxaldehyde, SCHEMBL42869, 1,3,6-Tetrahydrobenzaldehyde, 1,5,6-Tetrahydrobenzaldehyde, 3-cyclohexene-1-carboaldehyde, 1,2,3,6tetrahydrobenzaldehyde, 1,2,5,6tetrahydrobenzaldehyde, 1,2,3,6-tetrahydrobenzaldehyd, 3-Cyclohexene-1-carbaldehyde #, CHEMBL3188123, DELTA3-TETRAHYDROBENZALDEHYDE, NSC16241, STR03930, Tox21_201059, STK397283, DELTA 1-TETRAHYDROBENZALDEHYDE, 3-Cyclohexene-1-carboxaldehyde, 97%, AKOS000119878, AKOS016843227, UN 2498, NCGC00248910-01, NCGC00258612-01, CAS-100-50-5, FC170544, NS00002610, (+-)-3-CYCLOHEXENE-1-CARBOXALDEHYDE, EN300-18427, A18008, (.+-.)-3-CYCLOHEXENE-1-CARBOXALDEHYDE, Q27278997, Z57936862, F8889-7486, cyclohex-3-enecarbaldehyde, 3-Cyclohexene-1-carboxaldehyde, 1,2,3,6-Tetrahydrobenzaldehyde [UN2498] [Flammable liquid], 202-858-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=CCCCC=CC6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclohex-3-ene-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H10O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | DCFDVJPDXYGCOK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-cyclohexen-1-carboxaldehyde, 3-cyclohexene-1-carboxaldehyde |
| Esol Class | Very soluble |
| Functional Groups | CC=CC, CC=O |
| Compound Name | 3-Cyclohexene-1-carboxaldehyde |
| Exact Mass | 110.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 110.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 110.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2 |
| Smiles | C1CC(CC=C1)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1376 - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1376 - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1505556 - 5. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279