2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2Z)-
PubChem CID: 16220109
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| Compound Synonyms | (Z)-3-Hexenyl Angelate, 84060-80-0, cis-3-Hexenyl angelate, (Z,Z)-3-Hexenyl 2-methyl-2-butenoate, 2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2Z)-, [(Z)-hex-3-enyl] (Z)-2-methylbut-2-enoate, (Z)-(Z)-Hex-3-en-1-yl 2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 3-hexenyl ester, (Z,Z)-, (z)-3-hexen-1-yl angelate, Tiglic Acid cis-3-Hexen-1-yl Ester, EINECS 281-904-4, SCHEMBL872853, DTXSID501264008, 2-Butenoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester, (2Z)-, 67883-79-8, AKOS015840264, DB-248229, (3Z)-3-Hexen-1-yl (2Z)-2-methyl-2-butenoate, Q67866067 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-hex-3-enyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C11H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JNWQKXUWZWKUAY-BHHIIOOYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.967 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.599 |
| Compound Name | 2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2Z)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 182.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 182.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.5144306000000003 |
| Inchi | InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5- |
| Smiles | CC/C=C\CCOC(=O)/C(=C\C)/C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients