E-2-Hexenyl benzoate

PubChem CID: 5352456

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Compound Synonyms	E-2-Hexenyl benzoate, (e)-2-hexenyl benzoate, (2E)-2-Hexenyl benzoate, (E)-2-Hexen-1-yl-benzoate, (E)-2-Hexen-1-ol, benzoate, 2-Hexen-1-ol, benzoate, trans, IRWNFSMZBFIURE-XBXARRHUSA-N, (2E)-HEX-2-EN-1-YL BENZOATE, Q67880210
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	CCC/C=C/COC=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-2-enyl] benzoate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Benzenoids
Xlogp	3.6
Gsk 4 400 Rule	True
Molecular Formula	C13H16O2
Scaffold Graph Node Bond Level	c1ccccc1
Prediction Swissadme	1.0
Inchi Key	IRWNFSMZBFIURE-XBXARRHUSA-N
Silicos It Class	Soluble
Fcsp3	0.3076923076923077
Logs	-4.521
Rotatable Bond Count	6.0
Logd	4.061
Synonyms	(e)-2-hexenyl benzoate
Esol Class	Soluble
Functional Groups	C/C=C/C, cC(=O)OC
Compound Name	E-2-Hexenyl 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	-3.2870678
Inchi	InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h4-10H,2-3,11H2,1H3/b8-4+
Smiles	CCC/C=C/COC(=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 Angelica Sinensis (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Aquilaria Sinensis (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Bretschneidera Sinensis (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Camellia Japonica (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Camellia Oleifera (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Camellia Saluenensis (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Camellia Sasanqua (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
9. Outgoing r'ship FOUND_IN to/from Camellia Thea (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1913
11. Outgoing r'ship FOUND_IN to/from Cephalotaxus Sinensis (Plant) Rel Props:Reference:
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17. Outgoing r'ship FOUND_IN to/from Codonopsis Ovata (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Codonopsis Pilosula (Plant) Rel Props:Source_db:npass_chem_all
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20. Outgoing r'ship FOUND_IN to/from Codonopsis Rotundifolia (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Codonopsis Subglobosa (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Cordia Sinensis (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Cordyceps Sinensis (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Cotinus Coggygria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1149
25. Outgoing r'ship FOUND_IN to/from Cryptolepis Sinensis (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Diphylleia Sinensis (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Dolichos Sinensis (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Gleditsia Sinensis (Plant) Rel Props:Reference:
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33. Outgoing r'ship FOUND_IN to/from Miscanthus Sinensis (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Neottia Sinensis (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Nyssa Sinensis (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Pseudotsuga Sinensis (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226
38. Outgoing r'ship FOUND_IN to/from Saccharum Sinensis (Plant) Rel Props:Reference:
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44. Outgoing r'ship FOUND_IN to/from Uncaria Sinensis (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Wisteria Sinensis (Plant) Rel Props:Reference:

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E-2-Hexenyl benzoate

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Phytochemical Properties

Associated Connections 45

Plant Connections 45