Butyl 3-(3,4-dihydroxyphenyl)acrylate

PubChem CID: 9991705

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Compound Synonyms	Butyl 3-(3,4-dihydroxyphenyl)acrylate, 22020-28-6, Butyl Caffeate, Butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, 136944-10-0, E-Caffeic acid n-butyl ester, Butyl3-(3,4-dihydroxyphenyl)acrylate, caffeic acid butyl ester, CHEMBL29489, SCHEMBL1879822, DTXSID20433816, DBBCBZIFZYILRL-FNORWQNLSA-N, BDBM50276912, Butyl 1-(3',4'-Dihydroxyphenyl)Propenate, butyl (E)-3-(3,4-dihydroxyphenyl)acrylate, Butyl-3-(3,4-dihydroxyphenyl)prop-2-enoate, Butyl 1-(3'''',4''''-Dihydroxyphenyl)Propenate, BUTYL 3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOATE
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCCCC1
Np Classifier Class	Cinnamic acids and derivatives
Deep Smiles	CCCCOC=O)/C=C/cccccc6)O))O
Heavy Atom Count	17.0
Classyfire Class	Cinnamic acids and derivatives
Scaffold Graph Node Level	C1CCCCC1
Classyfire Subclass	Hydroxycinnamic acids and derivatives
Isotope Atom Count	0.0
Molecular Complexity	262.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	Q7ZJM1, n.a., P05067
Iupac Name	butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Phenylpropanoids and polyketides
Target Id	NPT78
Xlogp	3.5
Gsk 4 400 Rule	True
Molecular Formula	C13H16O4
Scaffold Graph Node Bond Level	c1ccccc1
Prediction Swissadme	1.0
Inchi Key	DBBCBZIFZYILRL-FNORWQNLSA-N
Silicos It Class	Soluble
Fcsp3	0.3076923076923077
Logs	-2.631
Rotatable Bond Count	6.0
Logd	3.027
Synonyms	butyl caffeate
Esol Class	Soluble
Functional Groups	c/C=C/C(=O)OC, cO
Compound Name	Butyl 3-(3,4-dihydroxyphenyl)acrylate
Prediction Hob Swissadme	1.0
Exact Mass	236.105
Formal Charge	0.0
Monoisotopic Mass	236.105
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	236.26
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	-3.393931870588235
Inchi	InChI=1S/C13H16O4/c1-2-3-8-17-13(16)7-5-10-4-6-11(14)12(15)9-10/h4-7,9,14-15H,2-3,8H2,1H3/b7-5+
Smiles	CCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
Nring	1.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	1.0
Egan Rule	True
Np Classifier Superclass	Phenylpropanoids (C6-C3)

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Butyl 3-(3,4-dihydroxyphenyl)acrylate

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Phytochemical Properties

Associated Connections 104

Plant Connections 104