[(E)-hex-1-enyl] benzoate

PubChem CID: 15193511

Connections displayed (default: 10).

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Compound Synonyms	Hexenyl benzoate, SCHEMBL7934395, ALTSDDHTSDGUCM-DHZHZOJOSA-N
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCCCC1
Np Classifier Class	Simple phenolic acids
Deep Smiles	CCCC/C=C/OC=O)cccccc6
Heavy Atom Count	15.0
Classyfire Class	Benzene and substituted derivatives
Scaffold Graph Node Level	C1CCCCC1
Classyfire Subclass	Benzoic acids and derivatives
Isotope Atom Count	0.0
Molecular Complexity	203.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	[(E)-hex-1-enyl] benzoate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Benzenoids
Xlogp	4.0
Gsk 4 400 Rule	True
Molecular Formula	C13H16O2
Scaffold Graph Node Bond Level	c1ccccc1
Prediction Swissadme	1.0
Inchi Key	ALTSDDHTSDGUCM-DHZHZOJOSA-N
Silicos It Class	Soluble
Fcsp3	0.3076923076923077
Logs	-3.891
Rotatable Bond Count	6.0
Logd	3.549
Synonyms	hexenyl benzoate
Esol Class	Soluble
Functional Groups	cC(=O)O/C=C/C
Compound Name	[(E)-hex-1-enyl] benzoate
Prediction Hob Swissadme	1.0
Exact Mass	204.115
Formal Charge	0.0
Monoisotopic Mass	204.115
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	204.26
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
Esol	-3.5327678
Inchi	InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-11H,2-4H2,1H3/b11-8+
Smiles	CCCC/C=C/OC(=O)C1=CC=CC=C1
Nring	1.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	1.0
Egan Rule	True
Np Classifier Superclass	Phenolic acids (C6-C1)

1. Outgoing r'ship FOUND_IN to/from Achyranthes Japonica (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Agrimonia Japonica (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Agrimonia Pilosa (Plant) Rel Props:Reference:
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35. Outgoing r'ship FOUND_IN to/from Erigeron Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1451
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64. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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81. Outgoing r'ship FOUND_IN to/from Mosla Japonica (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Murdannia Japonica (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Nepeta Cataria (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145
84. Outgoing r'ship FOUND_IN to/from Ophiorrhiza Japonica (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Orixa Japonica (Plant) Rel Props:Reference:
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87. Outgoing r'ship FOUND_IN to/from Pieris Japonica (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Pistacia Lentiscus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1095
89. Outgoing r'ship FOUND_IN to/from Plagiochila Acanthophylla (Plant) Rel Props:Reference:
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93. Outgoing r'ship FOUND_IN to/from Pyrola Japonica (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Ranzania Japonica (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Rhamnus Japonica (Plant) Rel Props:Reference:
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112. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Reference:
113. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:

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[(E)-hex-1-enyl] benzoate

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Phytochemical Properties

Associated Connections 113

Plant Connections 113