Pseudoisoeugenol 2-methylbutanoate

PubChem CID: 14056365

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Compound Synonyms	Pseudoisoeugenol 2-methylbutanoate, 58989-20-1, 3VEW45M5RZ, trans-Pseudoisoeugenyl 2-methylbutyrate, UNII-3VEW45M5RZ, Butanoic acid, 2-methyl-, 4-methoxy-2-(1E)-1-propen-1-ylphenyl ester, 4-Methoxy-2-(trans-1-propenyl)phenyl (+/-)-2-methylbutanoate, 4-Methoxy-2-(trans-1-propenyl)phenyl 2-methylbutyrate, [4-methoxy-2-[(E)-prop-1-enyl]phenyl] 2-methylbutanoate, YARRWVYKHJNVHX-FNORWQNLSA-N, (E)-4-Methoxy-2-(prop-1-en-1-yl)phenyl 2-methylbutanoate, 4-methoxy-2-[(1E)-prop-1-en-1-yl]phenyl 2-methylbutanoate, 4-Methoxy-2-(trans-1-propenyl)phenyl (.+/-.)-2-methylbutanoate, Butanoic acid, 2-methyl-, 4-methoxy-2-(1E)-1-propenylphenyl ester, Butanoic acid, 2-methyl-, 4-methoxy-2-(1-propenyl)phenyl ester, (E)-
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	35.5
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCCCC1
Deep Smiles	C/C=C/cccOC))ccc6OC=O)CCC))C
Heavy Atom Count	18.0
Classyfire Class	Phenol esters
Description	Constituent of Pimpinella anisum (aniseed). Pseudoisoeugenol 2-methylbutanoate is found in fats and oils, herbs and spices, and anise.
Scaffold Graph Node Level	C1CCCCC1
Isotope Atom Count	0.0
Molecular Complexity	285.0
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	[4-methoxy-2-[(E)-prop-1-enyl]phenyl] 2-methylbutanoate
Prediction Hob	1.0
Class	Phenol esters
Veber Rule	True
Classyfire Superclass	Benzenoids
Xlogp	4.1
Superclass	Benzenoids
Gsk 4 400 Rule	True
Molecular Formula	C15H20O3
Scaffold Graph Node Bond Level	c1ccccc1
Prediction Swissadme	1.0
Inchi Key	YARRWVYKHJNVHX-FNORWQNLSA-N
Silicos It Class	Soluble
Fcsp3	0.4
Rotatable Bond Count	6.0
Synonyms	Pseudoisoeugenol 2-methylbutanoate, Pseudoisoeugenol 2-methylbutanoic acid, 4-Methoxy-2-(prop-1-en-1-yl)phenyl 2-methylbutanoic acid, (e)-pseudoisoeugenyl 2-methylbutyrate
Esol Class	Soluble
Functional Groups	c/C=C/C, cOC, cOC(C)=O
Compound Name	Pseudoisoeugenol 2-methylbutanoate
Kingdom	Organic compounds
Prediction Hob Swissadme	1.0
Exact Mass	248.141
Formal Charge	0.0
Monoisotopic Mass	248.141
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	248.32
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	1.0
Molecular Framework	Aromatic homomonocyclic compounds
Lipinski Rule Of 5	True
Esol	-3.781763066666666
Inchi	InChI=1S/C15H20O3/c1-5-7-12-10-13(17-4)8-9-14(12)18-15(16)11(3)6-2/h5,7-11H,6H2,1-4H3/b7-5+
Smiles	CCC(C)C(=O)OC1=C(C=C(C=C1)OC)/C=C/C
Np Classifier Biosynthetic Pathway	Polyketides
Defined Bond Stereocenter Count	1.0
Egan Rule	True
Taxonomy Direct Parent	Phenol esters

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80. Outgoing r'ship FOUND_IN to/from Artemisia Schmidtiana (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Artemisia Schrenkiana (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
83. Outgoing r'ship FOUND_IN to/from Artemisia Sieversiana (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Artemisia Siversiana (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Artemisia Stracheyi (Plant) Rel Props:Reference:
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87. Outgoing r'ship FOUND_IN to/from Artemisia Taurica (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Artemisia Tournefortiana (Plant) Rel Props:Reference:
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90. Outgoing r'ship FOUND_IN to/from Artemisia Umbelliformis (Plant) Rel Props:Reference:
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95. Outgoing r'ship FOUND_IN to/from Artemisia Wallichiana (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Bassia Scoparia (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Centaurea Scoparia (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all
99. Outgoing r'ship FOUND_IN to/from Scoparia Dulcis (Plant) Rel Props:Reference:

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Pseudoisoeugenol 2-methylbutanoate

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Phytochemical Properties

Associated Connections 99

Plant Connections 99