(Z)-3-(4-((3-Methyl-2-butenyl)oxy)phenyl)-2-propenoic acid methyl ester
PubChem CID: 163184441
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| Compound Synonyms | (Z)-3-[4-[(3-Methyl-2-butenyl)oxy]phenyl]-2-propenoic acid methyl ester, methyl (Z)-3-(4-(3-methylbut-2-enoxy)phenyl)prop-2-enoate, methyl (Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoate, (Z)-3-(4-((3-Methyl-2-butenyl)oxy)phenyl)-2-propenoic acid methyl ester, Methyl (2Z)-3-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)prop-2-enoic acid, Methyl (2Z)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoic acid, 81053-47-6 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DBMLKNYVORYESN-TWGQIWQCSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.216 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.686 |
| Compound Name | (Z)-3-(4-((3-Methyl-2-butenyl)oxy)phenyl)-2-propenoic acid methyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5298638666666666 |
| Inchi | InChI=1S/C15H18O3/c1-12(2)10-11-18-14-7-4-13(5-8-14)6-9-15(16)17-3/h4-10H,11H2,1-3H3/b9-6- |
| Smiles | CC(=CCOC1=CC=C(C=C1)/C=C\C(=O)OC)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients