Valerophenone
PubChem CID: 66093
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| Compound Synonyms | Valerophenone, 1-phenylpentan-1-one, 1009-14-9, Butyl phenyl ketone, 1-Pentanone, 1-phenyl-, Pentanophenone, 1-Phenyl-1-pentanone, n-Butyl phenyl ketone, MFCD00009480, 1-phenyl-pentan-1-one, 1-Benzoylbutane, UNII-F27Q043NT1, Valerophenone, 8CI, CHEBI:36812, EINECS 213-767-3, NSC 58959, NSC-58959, AI3-09309, DTXSID0061406, XKGLSKVNOSHTAD-UHFFFAOYSA-, F27Q043NT1, SB-270466, n-butyl phenyl ketone, NSC58959, Valerophenone, 99%, SCHEMBL50014, CHEMBL372105, ACETOPHENONE, 3-PROPYL-, DTXCID1032563, AC8072, BBL011454, STL146566, AKOS000120679, CS-W010853, AS-12867, SY013718, 1-phenylpentan-1-one, Butyl phenyl ketone, DB-261413, DB-284654, NS00015053, V0009, EN300-21000, Q3304162, F0001-0049 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCC=O)cccccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Found in celery |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 134.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-phenylpentan-1-one |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.0 |
| Superclass | Benzenoids |
| Subclass | Butyrophenones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKGLSKVNOSHTAD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Synonyms | 1-Benzoylbutane, 1-Pentanone, 1-phenyl-, 1-phenylpentan-1-one, Butyl phenyl ketone, n-Butyl phenyl ketone, Pentanophenone, Valerophenone, Valerophenone, 8CI, 1-Phenyl-1-pentanone, 1-Phenylpentan-1-one, N-Butyl phenyl ketone, Valerophenone, 8ci, 1-phenyl-1-pentanone, butyl phenyl ketone, valerophenone |
| Substituent Name | Butyrophenone, Acetophenone, Aryl alkyl ketone, Aryl ketone, Benzoyl, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O |
| Compound Name | Valerophenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 162.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.0371384 |
| Inchi | InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 |
| Smiles | CCCCC(=O)C1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1336119 - 4. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408