1,4-Dihydroxy-2-butene
PubChem CID: 175854
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| Compound Synonyms | 2-Butene-1,4-diol, 821-11-4, (E)-but-2-ene-1,4-diol, trans-2-Butene-1,4-diol, 2-butene-1,4-diol, (2E)-, Penitricin C, 110-64-5, Agrisynth B2D, 2-Buten-1,4-diol, (2E)-but-2-ene-1,4-diol, Caswell No. 120, Butenediol, 2-Butene, 1,4-dihydroxy-, but-2-ene-1,4-diol, 2-Butene-1,4-diol(cis+trans), HSDB 5540, rac-2-Butene-1,4-diol, NSC 1260, EINECS 203-787-0, 1,4-DIHYDROXY-2-BUTENE, EPA Pesticide Chemical Code 220100, Z/E-But-2-ene-1,4-dio, (2E)-2-Butene-1,4-diol, AI3-07551, 2-Butene-1,4-diol, (E)-, 2-BUTENE-1,4-DIOL (TRANS), 0P6354W2W1, DTXCID90809569, EC 203-787-0, 2-BUTENE-1,4-DIOL, TRANS-, 2I323Z5567, 2-Butene-1,4-diol,c&t, DTXSID9026849, (E)-2-Butene-1,4-diol, (2E)-2-Butene-1,4-diol #, trans-1,4-Dihydroxy-2-butene, NSC-976, NSC-1260, UNII-0P6354W2W1, 1,4butenediol, UNII-2I323Z5567, 2Butene1,4diol, 2Buten1,4diol, 2Butene, 1,4dihydroxy, 2-butene-1, 4-diol, BUTENEDIOL [INCI], Trans-2-buten-1,4-diol, trans 2-butene-1,4-diol, cis-2-butene-1, 4-diol, (e)-2-buten-1,4-diol, 1,4-DIHYDROXYBUTENE, trans-but-2-ene-1,4-diol, CHEMBL3188586, DTXSID801033684, Tox21_202430, STL453720, AKOS000121146, 1,4-DIHYDROXY-2-BUTENE [HSDB], NCGC00249224-01, NCGC00259979-01, AS-58110, CAS-110-64-5, B3384, CS-0130476, EN300-27217, Q27237056, Z237581088, 617-300-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Miscellaneous polyketides |
| Deep Smiles | OC/C=C/CO |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 34.8 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-but-2-ene-1,4-diol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8O2 |
| Inchi Key | ORTVZLZNOYNASJ-OWOJBTEDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-buten-1,4-diol |
| Esol Class | Highly soluble |
| Functional Groups | C/C=C/C, CO |
| Compound Name | 1,4-Dihydroxy-2-butene |
| Exact Mass | 88.0524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 88.0524 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 88.11 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+ |
| Smiles | C(/C=C/CO)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Miscellaneous polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643676