Isocrotonic acid
PubChem CID: 643792
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| Compound Synonyms | Isocrotonic acid, cis-Crotonic Acid, cis-2-Butenoic Acid, 503-64-0, (Z)-Crotonic acid, (Z)-but-2-enoic acid, (2Z)-2-Butenoic acid, (2Z)-but-2-enoic acid, (Z)-2-Butenoic acid, 2Z-butenoic acid, Crotonic acid, (Z)-, b-Crotonic acid, UNII-85GQ7GL1UM, 2-Butenoic acid, (Z)-, perisocrotonic acid, 85GQ7GL1UM, C4:1n-2, EINECS 207-973-2, (Z)-CH3CH=CHCOOH, 2-butenoic acid, (2Z)-, ISOCROTONIC ACID [MI], CHEBI:36253, DTXSID70880977, .alpha.-Butenoic acid, .beta.-Methylacrylic acid, 2-Butenoic acid, .alpha.-Crotonic acid, Acrylic acid, 3-methyl-, Isocrotonsaure, Perisocrotonate, NSC-206946, cis-but-2-enoic acid, WLN: QV1U2 -T, DTXCID801018032, LMFA01030194, NSC206946, AKOS025296158, NS00079960, EN300-367570, Q1674400, 207-973-2 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 6.0 |
| Description | It is used in food preservatives Isocrotonic acid (or quartenylic acid) is the cis analogue of crotonic acid. It is an oil, possessing a smell similar to that of brown sugar. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 73.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-but-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C4H6O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDHQCZJRKDOVOX-IHWYPQMZSA-N |
| Fcsp3 | 0.25 |
| Logs | 0.373 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 0.783 |
| Synonyms | (2Z)-2-Butenoic acid, (2Z)-but-2-enoic acid, (Z)-2-Butenoate, (Z)-2-Butenoic acid, (Z)-But-2-enoate, (Z)-But-2-enoic acid, (Z)-Crotonate, (z)-crotonic acid, 2-butenoic acid, (2Z)-, 2-Butenoic acid, (Z)-, b-Crotonic acid, cis-2-Butenoate, cis-2-Butenoic Acid, cis-Crotonate, Cis-crotonic acid, Crotonic acid, (z)-, Isocrotonic acid, Perisocrotonate, Perisocrotonic acid |
| Compound Name | Isocrotonic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 86.0368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 86.0368 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 86.09 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.761358 |
| Inchi | InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2- |
| Smiles | C/C=C\C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients