Delta-Valerolactone
PubChem CID: 10953
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| Compound Synonyms | delta-Valerolactone, 542-28-9, TETRAHYDRO-2H-PYRAN-2-ONE, 5-Valerolactone, oxan-2-one, 2H-Pyran-2-one, tetrahydro-, tetrahydropyran-2-one, Tetrahydro-2-pyranone, Valerolactone, Penta-1,5-lactone, delta-Valeryllactone, .delta.-Valerolactone, 26354-94-9, NSC 6247, DTXSID6044438, CHEBI:16545, .delta.-Valeryllactone, tetrahydro-pyran-2-one, 1-Oxacyclohexan-2-one, NSC-6247, EINECS 208-807-1, 14V1X9149L, Pentanoic acid, 5-hydroxy-, delta-lactone, AI3-25024, CHEMBL452383, Valeric acid, delta-hydroxy-, delta-lactone, DTXCID4024438, EC 208-807-1, MFCD00006645, d-valerolactone, Cyclopentanolide, 5-pentanolide, UNII-14V1X9149L, Pentan-5-olide, Delta valerolactone, Delta-Valerolactotie, delta -Valerolactone, .delta.-Pentalactone, delta-valerothiolactone, tetrahydro-4H-pyranone, WLN: T6OVTJ, SCHEMBL37722, Valeric acid, .delta.-lactone, Pentanoic acid, .delta.-lactone, NSC6247, DELTA-VALEROLACTONE [INCI], NSC65442, STR08736, delta-Valerolactone, technical grade, Tox21_302166, BDBM50360797, NSC 65442, NSC-65442, s3099, AKOS009158729, CS-W013713, FV62738, HY-W012997, 5-Hydroxypentanoic acid .delta.-lactone, NCGC00255756-01, CAS-542-28-9, Delta-valerolactone (may contain polymer), SY018264, DB-050659, NS00005148, V0039, EN300-43042, Pentanoic acid, 5-hydroxy-, .delta.-lactone, tetrahydro-2H-pyran-2-one,2-Perhydropyranone, C02240, Q903610, Valeric acid, .delta.-hydroxy-, .delta.-lactone, Z432085120, 208-807-1 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 78.1 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P27169, P00915, P00918, Q16790 |
| Iupac Name | oxan-2-one |
| Prediction Hob | 1.0 |
| Class | Lactones |
| Target Id | NPT947, NPT948 |
| Xlogp | -0.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Delta valerolactones |
| Molecular Formula | C5H8O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZJPLYNZGCXSJM-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.933 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.678 |
| Synonyms | delta-Valerolactone, gamma-Valerolactone, Δ-valerolactone, g-Valerolactone, Γ-valerolactone, delta-Valerothiolactone |
| Compound Name | Delta-Valerolactone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 100.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 100.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -0.24022540000000003 |
| Inchi | InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2 |
| Smiles | C1CCOC(=O)C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Delta valerolactones |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all